ISDA: 15LJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DW6

IUPAC Name: [(2R,3S)-3-methyl-1-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCCC2)c2cc[nH]c2n1

InChI: InChI=1S/C11H14N4/c1-2-6-15(7-3-1)11-9-4-5-12-10(9)13-8-14-11/h4-5,8H,1-3,6-7H2,(H,12,13,14)

InChI Key: CCLPCRBBSXRSNQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N4 O

Molecular weight: 260.335

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(2R,3S)-3-methyl-1-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(2~{R},3~{S})-3-methyl-1-(6-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc2c(ncnc2[NH]1)N1CCCC(C)C1CO
InChI	InChI	1.06	InChI=1S/C14H20N4O/c1-9-4-3-5-18(12(9)7-19)14-11-6-10(2)17-13(11)15-8-16-14/h6,8-9,12,19H,3-5,7H2,1-2H3,(H,15,16,17)/t9-,12-/m0/s1
InChIKey	InChI	1.06	DTUGTTZWUGSXAC-CABZTGNLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCCN([C@H]1CO)c2ncnc3[nH]c(C)cc23
SMILES	CACTVS	3.385	C[CH]1CCCN([CH]1CO)c2ncnc3[nH]c(C)cc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2c([nH]1)ncnc2N3CCC[C@@H]([C@@H]3CO)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c([nH]1)ncnc2N3CCCC(C3CO)C