ISDA: 9KPN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L6B

IUPAC Name: Glecirasib bound form

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(N2CCNCC2)c2ccc(-c3ccccc3)nc2n1-c1cccnc1

InChI: InChI=1S/C23H21N5O/c29-22-15-21(27-13-11-24-12-14-27)19-8-9-20(17-5-2-1-3-6-17)26-23(19)28(22)18-7-4-10-25-16-18/h1-10,15-16,24H,11-14H2

InChI Key: ZQIKIIDEXWLVEZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C31 H26 Cl F4 N7 O2

Molecular weight: 640.030

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-[2-azanyl-3,4,5,6-tetrakis(fluoranyl)phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H26ClF4N7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)22(34)23(35)24(36)25(20)38)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h5-7,12,14H,1,8-11,38H2,2-4H3
InChIKey	InChI	1.06	QRRJEUIQLZNPIO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(F)c(F)c(F)c5F)C#N
SMILES	CACTVS	3.385	CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(F)c(F)c(F)c5F)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(c(c(c4F)F)F)F)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(c(c(c4F)F)F)F)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C

Chemical Database Mapping