ISDA: 9TKU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWM

IUPAC Name: (1S)-1'-[3-azanyl-2-[2,3-bis(chloranyl)phenyl]pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cc3ncc(N4CCC5(CC4)Cc4ccccc4C5)nc3n2)cc1

InChI: InChI=1S/C24H23N5/c1-2-8-20(9-3-1)29-17-21-23(27-29)26-22(16-25-21)28-12-10-24(11-13-28)14-18-6-4-5-7-19(18)15-24/h1-9,16-17H,10-15H2

InChI Key: WUFUWYWNZSOGAK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H23 Cl2 N7

Molecular weight: 480.392

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{S})-1'-[3-azanyl-2-[2,3-bis(chloranyl)phenyl]pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H23Cl2N7/c25-16-6-3-7-17(19(16)26)33-22(28)20-23(31-33)30-18(13-29-20)32-10-8-24(9-11-32)12-14-4-1-2-5-15(14)21(24)27/h1-7,13,21H,8-12,27-28H2/t21-/m1/s1
InChIKey	InChI	1.06	NQBZNHDNVBXSPP-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1c2ccccc2CC13CCN(CC3)c4cnc5c(N)n(nc5n4)c6cccc(Cl)c6Cl
SMILES	CACTVS	3.385	N[CH]1c2ccccc2CC13CCN(CC3)c4cnc5c(N)n(nc5n4)c6cccc(Cl)c6Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC3([C@@H]2N)CCN(CC3)c4cnc5c(n(nc5n4)c6cccc(c6Cl)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC3(C2N)CCN(CC3)c4cnc5c(n(nc5n4)c6cccc(c6Cl)Cl)N