ISDA: 9TFA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVO

IUPAC Name: (1~{S})-1-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

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: C26 H28 F N7 O2

Molecular weight: 489.545

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{S})-1-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H28FN7O2/c1-26(28,17-4-6-19(27)7-5-17)18-14-29-25(30-15-18)34-10-8-33(9-11-34)24-20-12-22(35-2)23(36-3)13-21(20)31-16-32-24/h4-7,12-16H,8-11,28H2,1-3H3/t26-/m0/s1
InChIKey	InChI	1.06	YESJNTYKZMGBIL-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C@@](C)(N)c5ccc(F)cc5)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C](C)(N)c5ccc(F)cc5)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)N