2C3

N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide

Created: 2013-09-19
Last modified:  2013-12-11

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count62
Aromatic Bond Count18
2D diagram of 2C3
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
Systematic Name (OpenEye OEToolkits)N-[5-[[(1R)-3-azanyl-1-(3-chlorophenyl)propyl]carbamoyl]-2-chloranyl-phenyl]-2-methoxy-7-oxidanylidene-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
FormulaC25 H22 Cl2 N6 O4
Molecular Weight541.386
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cccc(c1)C(NC(=O)c2cc(c(Cl)cc2)NC(=O)C4=Cc3c(nc(nc3)OC)NC4=O)CCN
SMILESCACTVS3.385COc1ncc2C=C(C(=O)Nc3cc(ccc3Cl)C(=O)N[CH](CCN)c4cccc(Cl)c4)C(=O)Nc2n1
SMILESOpenEye OEToolkits1.7.6COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c4cccc(c4)Cl
Canonical SMILESCACTVS3.385 COc1ncc2C=C(C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c4cccc(Cl)c4)C(=O)Nc2n1
Canonical SMILESOpenEye OEToolkits1.7.6 COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c4cccc(c4)Cl
InChIInChI1.03 InChI=1S/C25H22Cl2N6O4/c1-37-25-29-12-15-10-17(24(36)32-21(15)33-25)23(35)31-20-11-14(5-6-18(20)27)22(34)30-19(7-8-28)13-3-2-4-16(26)9-13/h2-6,9-12,19H,7-8,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)/t19-/m1/s1
InChIKeyInChI1.03 KUFCYNGJQRKYSQ-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 72193919