ISDA: 9Z5M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C03

IUPAC Name: 1-cyclopropyl-3-[(4-phenylpyridin-2-yl)oxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccnc(Oc3nn(C4CC4)c4ncncc34)c2)cc1

InChI: InChI=1S/C19H15N5O/c1-2-4-13(5-3-1)14-8-9-21-17(10-14)25-19-16-11-20-12-22-18(16)24(23-19)15-6-7-15/h1-5,8-12,15H,6-7H2

InChI Key: XWZBXDIALSEGJE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H16 N6 O

Molecular weight: 344.370

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-cyclopropyl-3-[(4-phenylpyridin-2-yl)oxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	1-cyclopropyl-3-(4-phenylpyridin-2-yl)oxy-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1ncnc2c1c(nn2C1CC1)Oc1cc(ccn1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H16N6O/c20-17-16-18(23-11-22-17)25(14-6-7-14)24-19(16)26-15-10-13(8-9-21-15)12-4-2-1-3-5-12/h1-5,8-11,14H,6-7H2,(H2,20,22,23)
InChIKey	InChI	1.06	WBTFDKIUUDTYNJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(nc(Oc3cc(ccn3)c4ccccc4)c12)C5CC5
SMILES	CACTVS	3.385	Nc1ncnc2n(nc(Oc3cc(ccn3)c4ccccc4)c12)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccnc(c2)Oc3c4c(ncnc4n(n3)C5CC5)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccnc(c2)Oc3c4c(ncnc4n(n3)C5CC5)N