ISDA: 9TFM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVR

IUPAC Name: 4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7-methoxy-quinazolin-6-ol

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: C25 H26 F N7 O2

Molecular weight: 475.518

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7-methoxy-quinazolin-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H26FN7O2/c1-25(27,16-3-5-18(26)6-4-16)17-13-28-24(29-14-17)33-9-7-32(8-10-33)23-19-11-21(34)22(35-2)12-20(19)30-15-31-23/h3-6,11-15,34H,7-10,27H2,1-2H3/t25-/m0/s1
InChIKey	InChI	1.06	BYBRPZSBOVZVAK-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C@@](C)(N)c5ccc(F)cc5)c2cc1O
SMILES	CACTVS	3.385	COc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C](C)(N)c5ccc(F)cc5)c2cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)O)N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)O)N