ISDA: 9TFL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JV0

IUPAC Name: methyl 4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]quinazoline-7-carboxylate

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 H26 F N7 O2

Molecular weight: 487.529

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl 4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]quinazoline-7-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H26FN7O2/c1-26(28,18-4-6-20(27)7-5-18)19-14-29-25(30-15-19)34-11-9-33(10-12-34)23-21-8-3-17(24(35)36-2)13-22(21)31-16-32-23/h3-8,13-16H,9-12,28H2,1-2H3/t26-/m0/s1
InChIKey	InChI	1.06	FXODYBNBFMLFJP-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc2c(c1)ncnc2N3CCN(CC3)c4ncc(cn4)[C@@](C)(N)c5ccc(F)cc5
SMILES	CACTVS	3.385	COC(=O)c1ccc2c(c1)ncnc2N3CCN(CC3)c4ncc(cn4)[C](C)(N)c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5ccc(cc5ncn4)C(=O)OC)N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5ccc(cc5ncn4)C(=O)OC)N