ISDA: 15HX

A1D2T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D2T

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C[C@H]2CCCN(c3ncnc4[nH]ccc34)C2)cc1

InChI: InChI=1S/C18H20N4/c1-2-5-14(6-3-1)11-15-7-4-10-22(12-15)18-16-8-9-19-17(16)20-13-21-18/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,19,20,21)/t15-/m1/s1

InChI Key: MTMFIRZOLPXSSM-OAHLLOKOSA-N

Physiochemical Descriptor:

Formula: C19 H22 N4 O2 S

Molecular weight: 370.469

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 26

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CS(=O)(=O)c1cccc(c1)CC1CCCN(C1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C19H22N4O2S/c1-26(24,25)16-6-2-4-14(11-16)10-15-5-3-9-23(12-15)19-17-7-8-20-18(17)21-13-22-19/h2,4,6-8,11,13,15H,3,5,9-10,12H2,1H3,(H,20,21,22)/t15-/m1/s1
InChIKey	InChI	1.06	OLYJUPXAWQFDPQ-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1cccc(C[C@H]2CCCN(C2)c3ncnc4[nH]ccc34)c1
SMILES	CACTVS	3.385	C[S](=O)(=O)c1cccc(C[CH]2CCCN(C2)c3ncnc4[nH]ccc34)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)c1cccc(c1)C[C@H]2CCCN(C2)c3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)c1cccc(c1)CC2CCCN(C2)c3c4cc[nH]c4ncn3

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