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Urea,N-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]-(CAS No. 285983-48-4)

Urea,N-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]- C31H37N5O3 (cas 285983-48-4) Molecular Structure

285983-48-4 Structure

Identification and Related Records

【Name】
Urea,N-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]-
【Iupac name】
1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-
ylethoxy)naphthalen-1-yl]urea
【CAS Registry number】
285983-48-4
【Synonyms】
BIRB 796BS
Birb 796
1-(3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-3-(4-(2-(morpholin-4-yl)ethoxy)naphthalen-1-yl)urea
1-[2-(4-Methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
【Molecular Formula】
C31H37N5O3 (Products with the same molecular formula)
【Molecular Weight】
527.66
【Inchi】
InChI=1/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
【Canonical SMILES】
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5
【MOL File】
285983-48-4.mol

Chemical and Physical Properties

【Density】
1.2g/cm3
【Boiling Point】
631.6°Cat760mmHg
【Vapour】
7.36E-16mmHg at 25°C
【Refractive Index】
1.619
【Flash Point】
335.8°C
【Computed Properties】
Molecular Weight:527.65718 [g/mol]
Molecular Formula:C31H37N5O3
XLogP3-AA:5.7
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:8
Tautomer Count:7
Exact Mass:527.28964
MonoIsotopic Mass:527.28964
Topological Polar Surface Area:80.6
Heavy Atom Count:39
Formal Charge:0
Complexity:777
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:5
Effective Rotor Count:11.2
Conformer Sampling RMSD:1.2
CID Conformer Count:44

Safety and Handling

【Specification】

The cas register number of Doramapimod is 285983-48-4. It also can be called as 1-[2-(4-Methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea and the IUPAC Name about this chemical is 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Physical properties about Doramapimod are: (1)ACD/LogP: 5.44; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.12; (4)ACD/LogD (pH 7.4): 5.34; (5)ACD/BCF (pH 5.5): 388.2; (6)ACD/BCF (pH 7.4): 6397.33; (7)ACD/KOC (pH 5.5): 1050.47; (8)ACD/KOC (pH 7.4): 17311.29; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 63.07Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 153.17 cm3; (15)Molar Volume: 436.1 cm3; (16)Polarizability: 60.72x10-24cm3; (17)Surface Tension: 45.6 dyne/cm; (18)Enthalpy of Vaporization: 93.4 kJ/mol; (19)Vapour Pressure: 7.36E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4CCOCC4)cc5
(2)InChI: InChI=1/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
(3)InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
(5)Std. InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N

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