Structural Complex
Chemical ID: A1CZ8
IUPAC Name: (1P,4'P)-3-chloro-4-[(3,5-difluoropyridin-2-yl)methoxy]-2'-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5',6-dimethyl-2H-[1,4'-bipyridin]-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1cc(OCc2ccccn2)ccn1-c1ccnc(-c2ccncn2)c1
InChI: InChI=1S/C20H15N5O2/c26-20-12-17(27-13-15-3-1-2-7-22-15)6-10-25(20)16-4-9-23-19(11-16)18-5-8-21-14-24-18/h1-12,14H,13H2
InChI Key: LMQMGCIQZMCSDX-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H22 Cl F2 N5 O3
Molecular weight: 513.924
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1P,4'P)-3-chloro-4-[(3,5-difluoropyridin-2-yl)methoxy]-2'-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5',6-dimethyl-2H-[1,4'-bipyridin]-2-one
OpenEye OEToolkits 3.1.0.0 4-[[3,5-bis(fluoranyl)pyridin-2-yl]methoxy]-3-chloranyl-6-methyl-1-[5-methyl-2-[2-(2-oxidanylpropan-2-yl)pyrimidin-4-yl]pyridin-4-yl]pyridin-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)(O)c1nccc(n1)c1cc(c(C)cn1)N1C(C)=CC(OCc2ncc(F)cc2F)=C(Cl)C1=O
InChI InChI 1.06 InChI=1S/C25H22ClF2N5O3/c1-13-10-30-18(17-5-6-29-24(32-17)25(3,4)35)9-20(13)33-14(2)7-21(22(26)23(33)34)36-12-19-16(28)8-15(27)11-31-19/h5-11,35H,12H2,1-4H3
InChIKey InChI 1.06 FQPQMJULRZINPV-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC1=CC(=C(Cl)C(=O)N1c2cc(ncc2C)c3ccnc(n3)C(C)(C)O)OCc4ncc(F)cc4F
SMILES CACTVS 3.385 CC1=CC(=C(Cl)C(=O)N1c2cc(ncc2C)c3ccnc(n3)C(C)(C)O)OCc4ncc(F)cc4F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cnc(cc1N2C(=CC(=C(C2=O)Cl)OCc3c(cc(cn3)F)F)C)c4ccnc(n4)C(C)(C)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cnc(cc1N2C(=CC(=C(C2=O)Cl)OCc3c(cc(cn3)F)F)C)c4ccnc(n4)C(C)(C)O
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