ISDA: 9TFH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVW

IUPAC Name: 7-methyl-4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]quinazoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1

InChI: InChI=1S/C23H22N6/c1-2-6-18(7-3-1)14-19-15-24-23(25-16-19)29-12-10-28(11-13-29)22-20-8-4-5-9-21(20)26-17-27-22/h1-9,15-17H,10-14H2

InChI Key: YHUSVRKNGDYNRY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H24 N6

Molecular weight: 396.488

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-methyl-4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]quinazoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H24N6/c1-18-7-8-21-22(13-18)27-17-28-23(21)29-9-11-30(12-10-29)24-25-15-20(16-26-24)14-19-5-3-2-4-6-19/h2-8,13,15-17H,9-12,14H2,1H3
InChIKey	InChI	1.06	VQESLRCHTNGWIY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2c(c1)ncnc2N3CCN(CC3)c4ncc(Cc5ccccc5)cn4
SMILES	CACTVS	3.385	Cc1ccc2c(c1)ncnc2N3CCN(CC3)c4ncc(Cc5ccccc5)cn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)ncnc2N3CCN(CC3)c4ncc(cn4)Cc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)ncnc2N3CCN(CC3)c4ncc(cn4)Cc5ccccc5