ISDA: 15PX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PSJ

IUPAC Name: 1-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(NCC2CCCC2)c2cc[nH]c2n1

InChI: InChI=1S/C12H16N4/c1-2-4-9(3-1)7-14-12-10-5-6-13-11(10)15-8-16-12/h5-6,8-9H,1-4,7H2,(H2,13,14,15,16)

InChI Key: XCPCWAYDOVFPCR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H18 N4 O

Molecular weight: 246.308

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1(CCCC1)CN(C)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C13H18N4O/c1-17(8-13(18)5-2-3-6-13)12-10-4-7-14-11(10)15-9-16-12/h4,7,9,18H,2-3,5-6,8H2,1H3,(H,14,15,16)
InChIKey	InChI	1.06	ATRPLMIEQTVUGC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CC1(O)CCCC1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CN(CC1(O)CCCC1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(CC1(CCCC1)O)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	CN(CC1(CCCC1)O)c2c3cc[nH]c3ncn2