Structural Complex
Chemical ID: A1CZ9
IUPAC Name: 6'-(2,4-difluorophenoxy)-2'-{2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methylpyridin-4-yl}spiro[cyclopropane-1,1'-isoindol]-3'(2'H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1c2ccc(Oc3ccccc3)cc2C2(CC2)N1c1ccnc(-c2ccncn2)c1
InChI: InChI=1S/C25H18N4O2/c30-24-20-7-6-19(31-18-4-2-1-3-5-18)15-21(20)25(10-11-25)29(24)17-8-13-27-23(14-17)22-9-12-26-16-28-22/h1-9,12-16H,10-11H2
InChI Key: MEQPLOYPQVCUQJ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H24 F2 N4 O3
Molecular weight: 514.523
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 6'-(2,4-difluorophenoxy)-2'-{2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methylpyridin-4-yl}spiro[cyclopropane-1,1'-isoindol]-3'(2'H)-one
OpenEye OEToolkits 3.1.0.0 5'-[2,4-bis(fluoranyl)phenoxy]-2'-[5-methyl-2-[2-(2-oxidanylpropan-2-yl)pyrimidin-4-yl]pyridin-4-yl]spiro[cyclopropane-1,3'-isoindole]-1'-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)(O)c1nccc(n1)c1cc(c(C)cn1)N1C(=O)c2ccc(cc2C21CC2)Oc1ccc(F)cc1F
InChI InChI 1.06 InChI=1S/C29H24F2N4O3/c1-16-15-33-23(22-8-11-32-27(34-22)28(2,3)37)14-24(16)35-26(36)19-6-5-18(13-20(19)29(35)9-10-29)38-25-7-4-17(30)12-21(25)31/h4-8,11-15,37H,9-10H2,1-3H3
InChIKey InChI 1.06 JKGYXZWLYOQMNK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cnc(cc1N2C(=O)c3ccc(Oc4ccc(F)cc4F)cc3C25CC5)c6ccnc(n6)C(C)(C)O
SMILES CACTVS 3.385 Cc1cnc(cc1N2C(=O)c3ccc(Oc4ccc(F)cc4F)cc3C25CC5)c6ccnc(n6)C(C)(C)O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cnc(cc1N2C(=O)c3ccc(cc3C24CC4)Oc5ccc(cc5F)F)c6ccnc(n6)C(C)(C)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cnc(cc1N2C(=O)c3ccc(cc3C24CC4)Oc5ccc(cc5F)F)c6ccnc(n6)C(C)(C)O
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