ISDA: 15MV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D3A

IUPAC Name: methyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-prolinate

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: C12 H14 N4 O2

Molecular weight: 246.265

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-prolinate
OpenEye OEToolkits	3.1.0.0	methyl (2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)C1CCCN1c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C12H14N4O2/c1-18-12(17)9-3-2-6-16(9)11-8-4-5-13-10(8)14-7-15-11/h4-5,7,9H,2-3,6H2,1H3,(H,13,14,15)/t9-/m1/s1
InChIKey	InChI	1.06	CCAIDZXBDBPSCL-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@H]1CCCN1c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	COC(=O)[CH]1CCCN1c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COC(=O)[C@H]1CCCN1c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)C1CCCN1c2c3cc[nH]c3ncn2