ISDA: 15JN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DU0

IUPAC Name: 4-[(2R)-2-(1H-pyrazol-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCC[C@@H]2c2cn[nH]c2)c2cc[nH]c2n1

InChI: InChI=1S/C13H14N6/c1-2-11(9-6-17-18-7-9)19(5-1)13-10-3-4-14-12(10)15-8-16-13/h3-4,6-8,11H,1-2,5H2,(H,17,18)(H,14,15,16)/t11-/m1/s1

InChI Key: OHJFGOCRRLLQLV-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C13 H14 N6

Molecular weight: 254.290

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C1CN(C(C1)c1c[NH]nc1)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C13H14N6/c1-2-11(9-6-17-18-7-9)19(5-1)13-10-3-4-14-12(10)15-8-16-13/h3-4,6-8,11H,1-2,5H2,(H,17,18)(H,14,15,16)/t11-/m1/s1
InChIKey	InChI	1.06	OHJFGOCRRLLQLV-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C1C[C@@H](N(C1)c2ncnc3[nH]ccc23)c4c[nH]nc4
SMILES	CACTVS	3.385	C1C[CH](N(C1)c2ncnc3[nH]ccc23)c4c[nH]nc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3c4c[nH]nc4
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC3c4c[nH]nc4