ISDA: 15JL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DUY

IUPAC Name: 4-[(3S)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCNCC2)c2cc[nH]c2n1

InChI: InChI=1S/C10H13N5/c1-2-12-9-8(1)10(14-7-13-9)15-5-3-11-4-6-15/h1-2,7,11H,3-6H2,(H,12,13,14)

InChI Key: LZSXQBNNRGZPES-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H15 N5

Molecular weight: 217.270

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 16

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1CN(CCN1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C11H15N5/c1-8-6-16(5-4-12-8)11-9-2-3-13-10(9)14-7-15-11/h2-3,7-8,12H,4-6H2,1H3,(H,13,14,15)/t8-/m0/s1
InChIKey	InChI	1.06	ZDLREWSNGQOQKU-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(CCN1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	C[CH]1CN(CCN1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CN(CCN1)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CCN1)c2c3cc[nH]c3ncn2