ISDA: 9TFI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVV

IUPAC Name: 6,7-bis(2-methoxyethoxy)-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: C29 H34 N6 O4

Molecular weight: 530.618

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 0

Rotatable Bonds: 14

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6,7-bis(2-methoxyethoxy)-4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]quinazoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H34N6O4/c1-36-12-14-38-26-17-24-25(18-27(26)39-15-13-37-2)32-21-33-28(24)34-8-10-35(11-9-34)29-30-19-23(20-31-29)16-22-6-4-3-5-7-22/h3-7,17-21H,8-16H2,1-2H3
InChIKey	InChI	1.06	GWVUCXTYNJIWGK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOc1cc2ncnc(N3CCN(CC3)c4ncc(Cc5ccccc5)cn4)c2cc1OCCOC
SMILES	CACTVS	3.385	COCCOc1cc2ncnc(N3CCN(CC3)c4ncc(Cc5ccccc5)cn4)c2cc1OCCOC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCOc1cc2c(cc1OCCOC)ncnc2N3CCN(CC3)c4ncc(cn4)Cc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	COCCOc1cc2c(cc1OCCOC)ncnc2N3CCN(CC3)c4ncc(cn4)Cc5ccccc5

Chemical Database Mapping