ISDA: 6GVF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FE5

IUPAC Name: 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2c(-c3ccc4ocnc4c3)n[nH]c2n1

InChI: InChI=1S/C12H7N5O/c1-2-10-9(15-6-18-10)3-7(1)11-8-4-13-5-14-12(8)17-16-11/h1-6H,(H,13,14,16,17)

InChI Key: RGRJDDNNVZZFIU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H15 N7 O

Molecular weight: 309.326

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
InChIKey	InChI	1.03	GYLDXIAOMVERTK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)ncnc14
SMILES	CACTVS	3.385	CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(ncn2)N
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(ncn2)N

Chemical Database Mapping