ISDA: 9TFB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVS

IUPAC Name: (1~{S})-1-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-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: C30 H36 F N7 O4

Molecular weight: 577.650

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 1

Rotatable Bonds: 16

Heavy Atoms: 42

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H36FN7O4/c1-30(32,21-4-6-23(31)7-5-21)22-18-33-29(34-19-22)38-10-8-37(9-11-38)28-24-16-26(41-14-12-39-2)27(42-15-13-40-3)17-25(24)35-20-36-28/h4-7,16-20H,8-15,32H2,1-3H3/t30-/m0/s1
InChIKey	InChI	1.06	DKVDXTMNSVWASI-PMERELPUSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C@@](C)(N)c5ccc(F)cc5)c2cc1OCCOC
SMILES	CACTVS	3.385	COCCOc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C](C)(N)c5ccc(F)cc5)c2cc1OCCOC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OCCOC)OCCOC)N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OCCOC)OCCOC)N