Z1143359389

Iupac Name：3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

CAS No.：1410880-22-6

Molecular Weight：507.598

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1. Names and Identifiers

1.1 Name: Z1143359389
1.2 Synonyms: MCULE-1566825266 methyl 3,5-dimethyl-1-(2-phenoxyethyl)-1h-pyrazole-4-carboxylate methyl 3,5-dimethyl-1-(2-phenoxyethyl)pyrazole-4-carboxylate MOLPORT-020-038-391 ZINC69591723

1.3 CAS No.: 1410880-22-6

1.4 CID: 57340686

1.5 Molecular Formula: C₁₄H₁₅Cl₂NO₃S (isomer)

1.6 Inchi: InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+

1.7 InChkey: GJFCSAPFHAXMSF-UXBLZVDNSA-N

1.8 Canonical Smiles: CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)C=CCN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4

1.9 Isomers Smiles: CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)/C=C/CN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4

2. Properties

3.1 Refractive index: 1.686

3.1 Precise Quality: 507.23800

3.1 PSA: 115.63000

3.1 logP: 5.69470

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Hazard Declaration: H302

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P301 + P312 + P330

4. Computational chemical data

Molecular Weight：507.598g/mol
Molecular Formula：C_₁₄H_₁₅Cl_₂NO_₃S
Compound Is Canonicalized：True
XLogP3-AA：3.3
Exact Mass：507.23827319
Monoisotopic Mass：507.23827319
Complexity：791
Rotatable Bond Count：9
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：7
Topological Polar Surface Area：112
Heavy Atom Count：38
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：1
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

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Time: 2019/04/01

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