ISDA: 15JM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DUZ

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cn(C[C@H]2CCCN2c2ncnc3[nH]ccc23)cn1

InChI: InChI=1S/C14H16N6/c1-2-11(8-19-7-5-15-10-19)20(6-1)14-12-3-4-16-13(12)17-9-18-14/h3-5,7,9-11H,1-2,6,8H2,(H,16,17,18)/t11-/m1/s1

InChI Key: WFIJPQVVHMYHHX-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C14 H16 N6

Molecular weight: 268.317

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C1CCC(Cn2ccnc2)N1c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C14H16N6/c1-2-11(8-19-7-5-15-10-19)20(6-1)14-12-3-4-16-13(12)17-9-18-14/h3-5,7,9-11H,1-2,6,8H2,(H,16,17,18)/t11-/m1/s1
InChIKey	InChI	1.06	WFIJPQVVHMYHHX-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C1C[C@H](Cn2ccnc2)N(C1)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	C1C[CH](Cn2ccnc2)N(C1)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3Cn4ccnc4
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC3Cn4ccnc4