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Z1143359389 structure
Z1143359389 structure

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
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:C14H15Cl2NO3S
  • 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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