ISDA: 15CN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DXW

IUPAC Name: 2-[(2R)-1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCC2)c2cc[nH]c2n1

InChI: InChI=1S/C10H12N4/c1-2-6-14(5-1)10-8-3-4-11-9(8)12-7-13-10/h3-4,7H,1-2,5-6H2,(H,11,12,13)

InChI Key: IWEVZVZLDUSNNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H19 N5 O

Molecular weight: 261.323

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-[(2R)-1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
OpenEye OEToolkits	3.1.0.0	2-[(2~{R})-1-(2-azanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)C1CCCN1c1nc(N)nc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H19N5O/c1-13(2,19)9-4-3-7-18(9)11-8-5-6-15-10(8)16-12(14)17-11/h5-6,9,19H,3-4,7H2,1-2H3,(H3,14,15,16,17)/t9-/m1/s1
InChIKey	InChI	1.06	QCZZNBZBGUOYSK-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)[C@H]1CCCN1c2nc(N)nc3[nH]ccc23
SMILES	CACTVS	3.385	CC(C)(O)[CH]1CCCN1c2nc(N)nc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)([C@H]1CCCN1c2c3cc[nH]c3nc(n2)N)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C1CCCN1c2c3cc[nH]c3nc(n2)N)O