Structural Complex
Chemical ID: GY7
IUPAC Name: 2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCCc1ccccc1)c1cc(=O)[nH]c([C@@H]2CCCN2C(=O)c2ccccc2)n1
InChI: InChI=1S/C24H24N4O3/c29-21-16-19(23(30)25-14-13-17-8-3-1-4-9-17)26-22(27-21)20-12-7-15-28(20)24(31)18-10-5-2-6-11-18/h1-6,8-11,16,20H,7,12-15H2,(H,25,30)(H,26,27,29)/t20-/m0/s1
InChI Key: WGYQYNUSNLYZAS-FQEVSTJZSA-N
Physiochemical Descriptor:
Formula: C24 H22 F2 N4 O4
Molecular weight: 468.453
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 12.01 2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.6 2-[(2~{S})-1-[2,6-bis(fluoranyl)phenyl]carbonylpyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenylethyl)-1~{H}-pyrimidine-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c4(F)c(C(N3CCCC3C1=NC(=C(O)C(N1)=O)C(=O)NCCc2ccccc2)=O)c(ccc4)F
InChI InChI 1.03 InChI=1S/C24H22F2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1
InChIKey InChI 1.03 XCPZFRIVOHADCX-KRWDZBQOSA-N
SMILES_CANONICAL CACTVS 3.385 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4
SMILES CACTVS 3.385 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4F)F)O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cccc4F)F)O
Chemical Database Mapping
Database Reference ID
PubChem 135567360
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