ISDA: 9GEM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IJI

IUPAC Name: 1-(1-methylpiperidin-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nn(C3CCNCC3)c3ncncc23)cc1

InChI: InChI=1S/C16H17N5/c1-2-4-12(5-3-1)15-14-10-18-11-19-16(14)21(20-15)13-6-8-17-9-7-13/h1-5,10-11,13,17H,6-9H2

InChI Key: MLIRPULFWNJJHO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H28 N6 O

Molecular weight: 380.487

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(1-methylpiperidin-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H28N6O/c1-21(2,3)28-16-7-5-14(6-8-16)18-17-19(22)23-13-24-20(17)27(25-18)15-9-11-26(4)12-10-15/h5-8,13,15H,9-12H2,1-4H3,(H2,22,23,24)
InChIKey	InChI	1.06	QVHDSGJMUBFNQB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)n2nc(c3ccc(OC(C)(C)C)cc3)c4c(N)ncnc24
SMILES	CACTVS	3.385	CN1CCC(CC1)n2nc(c3ccc(OC(C)(C)C)cc3)c4c(N)ncnc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)Oc1ccc(cc1)c2c3c(ncnc3n(n2)C4CCN(CC4)C)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)Oc1ccc(cc1)c2c3c(ncnc3n(n2)C4CCN(CC4)C)N