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ZINC49002810 structure
ZINC49002810 structure

ZINC49002810

Iupac Name:6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide
CAS No.:1365267-27-1
Molecular Weight:547.4088032
1. Names and Identifiers
1.1 Name
ZINC49002810
1.2 Synonyms

3-(furan-2-ylmethyl)-1-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)quinazoline-2,4(1h,3h)-dione AKOS021659267 F3406-1234 MCULE-6563550716 MOLPORT-009-711-214

1.3 CAS No.
1365267-27-1
1.4 CID
56960447
1.5 Molecular Formula
C18H29N3O2 (isomer)
1.6 Inchi
InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1
1.7 InChkey
ONPGOSVDVDPBCY-CQSZACIVSA-N
1.8 Canonical Smiles
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C
1.9 Isomers Smiles
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C
2. Properties
3.1 Refractive index
1.654
3.1 Precise Quality
546.134949
3.1 PSA
113.68000
3.1 logP
4.21
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:547.4088032g/mol
  • Molecular Formula:C18H29N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:546.1349222
  • Monoisotopic Mass:546.1349222
  • Complexity:784
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:114
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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