ISDA: 9OU9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CEL

IUPAC Name: 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Oc1ccc2ncnc(Nc3ccccc3)c2c1)N1CCNCC1

InChI: InChI=1S/C19H19N5O2/c25-19(24-10-8-20-9-11-24)26-15-6-7-17-16(12-15)18(22-13-21-17)23-14-4-2-1-3-5-14/h1-7,12-13,20H,8-11H2,(H,21,22,23)

InChI Key: HKXNMKGUVPRJDO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H23 Cl F N5 O3

Molecular weight: 459.901

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate
OpenEye OEToolkits	3.1.0.0	[4-[(3-chloranyl-2-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl] (2~{R})-2,4-dimethylpiperazine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CC(C)N(CC1)C(=O)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChI	InChI	1.06	InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
InChIKey	InChI	1.06	MXDSJQHFFDGFDK-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N4CCN(C)C[C@H]4C
SMILES	CACTVS	3.385	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N4CCN(C)C[CH]4C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3Nc4cccc(c4F)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3Nc4cccc(c4F)Cl)C

Chemical Database Mapping