ISDA: 15QP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PQF

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1coc(CCNc2ncnc3[nH]ccc23)c1

InChI: InChI=1S/C12H12N4O/c1-2-9(17-7-1)3-5-13-11-10-4-6-14-12(10)16-8-15-11/h1-2,4,6-8H,3,5H2,(H2,13,14,15,16)

InChI Key: BZBJIKDOMHPASG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H14 N4 O2

Molecular weight: 258.276

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(C)(CNc1ncnc2[NH]ccc21)c1ccco1
InChI	InChI	1.06	InChI=1S/C13H14N4O2/c1-13(18,10-3-2-6-19-10)7-15-12-9-4-5-14-11(9)16-8-17-12/h2-6,8,18H,7H2,1H3,(H2,14,15,16,17)/t13-/m1/s1
InChIKey	InChI	1.06	OXEYDXPWPXCJEJ-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@](O)(CNc1ncnc2[nH]ccc12)c3occc3
SMILES	CACTVS	3.385	C[C](O)(CNc1ncnc2[nH]ccc12)c3occc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@](CNc1c2cc[nH]c2ncn1)(c3ccco3)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(CNc1c2cc[nH]c2ncn1)(c3ccco3)O