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D7D

Summary
Name:N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Formula:C14 H21 N5 O2 S
Formal charge:0
Formula weight:323.414 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
OpenEye OEToolkits2.0.6~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3
InChIInChI1.03InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
InChIKeyInChI1.03IUEWXNHSKRWHDY-PHIMTYICSA-N
SMILES_CANONICALCACTVS3.385CCC[S](=O)(=O)N[C@@H]1C[C@@H](C1)N(C)c2ncnc3[nH]ccc23
SMILESCACTVS3.385CCC[S](=O)(=O)N[CH]1C[CH](C1)N(C)c2ncnc3[nH]ccc23
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2
SMILESOpenEye OEToolkits2.0.6CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2

217705

PDB entries from 2024-03-27

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