ISDA: 9VOX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MAO

IUPAC Name: TAS-2913

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ncc(-c3cn([C@@H]4CCNC4)c4ncncc34)cc2c1

InChI: InChI=1S/C19H17N5/c1-2-4-18-13(3-1)7-14(8-22-18)17-11-24(15-5-6-20-9-15)19-16(17)10-21-12-23-19/h1-4,7-8,10-12,15,20H,5-6,9H2/t15-/m1/s1

InChI Key: DNUXAKWWRJKRFI-OAHLLOKOSA-N

Physiochemical Descriptor:

Formula: C22 H20 N6 O

Molecular weight: 384.434

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(3~{R})-3-(4-azanyl-5-quinolin-3-yl-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20N6O/c1-2-19(29)27-8-7-16(11-27)28-12-17(20-21(23)25-13-26-22(20)28)15-9-14-5-3-4-6-18(14)24-10-15/h2-6,9-10,12-13,16H,1,7-8,11H2,(H2,23,25,26)/t16-/m1/s1
InChIKey	InChI	1.06	IQJPWAAWPFBLPZ-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cc(c3cnc4ccccc4c3)c12)[C@@H]5CCN(C5)C(=O)C=C
SMILES	CACTVS	3.385	Nc1ncnc2n(cc(c3cnc4ccccc4c3)c12)[CH]5CCN(C5)C(=O)C=C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CC(=O)N1CC[C@H](C1)n2cc(c3c2ncnc3N)c4cc5ccccc5nc4
SMILES	OpenEye OEToolkits	2.0.7	C=CC(=O)N1CCC(C1)n2cc(c3c2ncnc3N)c4cc5ccccc5nc4

Chemical Database Mapping