ISDA: 9O7Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B95

IUPAC Name: 1-[(3P)-3-[6-(cyclopropyloxy)naphthalen-2-yl]-4-(methylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2c(-c3ccc4cc(OC5CC5)ccc4c3)n[nH]c2n1

InChI: InChI=1S/C18H14N4O/c1-2-13(17-16-9-19-10-20-18(16)22-21-17)7-11-3-4-15(8-12(1)11)23-14-5-6-14/h1-4,7-10,14H,5-6H2,(H,19,20,21,22)

InChI Key: ABZPVBSGRQQLEV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H25 N5 O2

Molecular weight: 403.477

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(3P)-3-[6-(cyclopropyloxy)naphthalen-2-yl]-4-(methylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
OpenEye OEToolkits	3.1.0.0	1-[3-(6-cyclopropyloxynaphthalen-2-yl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methyl-propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)Cn1nc(c2c(ncnc21)NC)c1cc2ccc(OC3CC3)cc2cc1
InChI	InChI	1.06	InChI=1S/C23H25N5O2/c1-23(2,29)12-28-22-19(21(24-3)25-13-26-22)20(27-28)16-5-4-15-11-18(30-17-8-9-17)7-6-14(15)10-16/h4-7,10-11,13,17,29H,8-9,12H2,1-3H3,(H,24,25,26)
InChIKey	InChI	1.06	ODKNIJYIJUQNHO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1ncnc2n(CC(C)(C)O)nc(c3ccc4cc(OC5CC5)ccc4c3)c12
SMILES	CACTVS	3.385	CNc1ncnc2n(CC(C)(C)O)nc(c3ccc4cc(OC5CC5)ccc4c3)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(Cn1c2c(c(n1)c3ccc4cc(ccc4c3)OC5CC5)c(ncn2)NC)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(Cn1c2c(c(n1)c3ccc4cc(ccc4c3)OC5CC5)c(ncn2)NC)O

Chemical Database Mapping

Database	Reference ID
PubChem	166643563
SureChEMBL	SCHEMBL23630564