Structural Complex
Chemical ID: V0Y
IUPAC Name: 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]c(N2CCCCC2)nc(-c2ccccc2)c1-c1ccccc1
InChI: InChI=1S/C21H21N3O/c25-20-18(16-10-4-1-5-11-16)19(17-12-6-2-7-13-17)22-21(23-20)24-14-8-3-9-15-24/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,22,23,25)
InChI Key: PHZQTITWWXVGPR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C24 H23 F2 N5 O2
Molecular weight: 451.469
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 12.01 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
OpenEye OEToolkits 2.0.7 4-[2-(4-azanylpiperidin-1-yl)-5-(3-fluoranyl-4-methoxy-phenyl)-1-methyl-6-oxidanylidene-pyrimidin-4-yl]-2-fluoranyl-benzenecarbonitrile
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C(C=3c4cc(F)c(OC)cc4)=O)C)F
InChI InChI 1.03 InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
InChIKey InChI 1.03 NBAIXBAUHIQQGF-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4
SMILES CACTVS 3.385 COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC
SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC
Chemical Database Mapping
Database Reference ID
DrugBank DB21497
PubChem 118483201
SureChEMBL SCHEMBL17222702
Feedback Form
Name
Email
Institute
Feedback