V3V

2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid

Created: 2020-06-22
Last modified:  2021-09-29

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count59
Aromatic Bond Count22
2D diagram of V3V
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Chemical Component Summary

Name2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[[(4~{R})-4-(2-chlorophenyl)-2-[(6-fluoranyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidin-5-yl]carbonylamino]pyridine-4-carboxylic acid
FormulaC25 H18 Cl F N6 O4
Molecular Weight520.9
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c5ccnc(NC(C3=C(NC(Nc2nc1c(cc(F)cc1)o2)=NC3c4ccccc4Cl)C)=O)c5
SMILESCACTVS3.385CC1=C([CH](N=C(N1)Nc2oc3cc(F)ccc3n2)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC1=C(C(N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(=O)O
Canonical SMILESCACTVS3.385 CC1=C([C@@H](N=C(N1)Nc2oc3cc(F)ccc3n2)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=C([C@@H](N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(=O)O
InChIInChI1.03 InChI=1S/C25H18ClFN6O4/c1-12-20(22(34)31-19-10-13(23(35)36)8-9-28-19)21(15-4-2-3-5-16(15)26)32-24(29-12)33-25-30-17-7-6-14(27)11-18(17)37-25/h2-11,21H,1H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33)/t21-/m0/s1
InChIKeyInChI1.03 MNTJOCWGZZCRNY-NRFANRHFSA-N

Related Resource References

Resource NameReference
PubChem 156600278