potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide

C20H22F2KN6O2S- — CID 162360350

IUPACpotassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide
SMILES[H]/N=C(/c1cc2cnc(Nc3ccc(S(N)=O)cc3)nc2n1[C-]1CCCCC1)C(F)F.[K+].[OH-]
InChIInChI=1S/C20H21F2N6OS.K.H2O/c21-18(22)17(23)16-10-12-11-25-20(26-13-6-8-15(9-7-13)30(24)29)27-19(12)28(16)14-4-2-1-3-5-14;;/h6-11,18,23H,1-5,24H2,(H,25,26,27);;1H2/q-1;+1;/p-1/b23-17-;;
InChIKeyNLLKWUGDPVOCAG-PKJXIURQSA-M
MW487.60 g/mol
LogP0.96
Rot. Bonds6

About potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide

potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide (PubChem CID 162360350) has the molecular formula C20H22F2KN6O2S- and a molecular weight of 487.60 g/mol. Its IUPAC name is potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide.

Molecular Properties

Compound Namepotassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide
PubChem CID162360350
Molecular FormulaC20H22F2KN6O2S-
Molecular Weight487.60 g/mol
Exact Mass487.11
IUPAC Namepotassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide
SMILES[H]/N=C(/c1cc2cnc(Nc3ccc(S(N)=O)cc3)nc2n1[C-]1CCCCC1)C(F)F.[K+].[OH-]
InChIInChI=1S/C20H21F2N6OS.K.H2O/c21-18(22)17(23)16-10-12-11-25-20(26-13-6-8-15(9-7-13)30(24)29)27-19(12)28(16)14-4-2-1-3-5-14;;/h6-11,18,23H,1-5,24H2,(H,25,26,27);;1H2/q-1;+1;/p-1/b23-17-;;
InChIKeyNLLKWUGDPVOCAG-PKJXIURQSA-M
XLogP0.96
TPSA139.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide?
The IUPAC name of potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide (CID 162360350) is potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide.
What is the SMILES notation for potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide?
The canonical SMILES for potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide is [H]/N=C(/c1cc2cnc(Nc3ccc(S(N)=O)cc3)nc2n1[C-]1CCCCC1)C(F)F.[K+].[OH-].
What is the InChIKey of potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide?
The InChIKey is NLLKWUGDPVOCAG-PKJXIURQSA-M. The full InChI is InChI=1S/C20H21F2N6OS.K.H2O/c21-18(22)17(23)16-10-12-11-25-20(26-13-6-8-15(9-7-13)30(24)29)27-19(12)28(16)14-4-2-1-3-5-14;;/h6-11,18,23H,1-5,24H2,(H,25,26,27);;1H2/q-1;+1;/p-1/b23-17-;;.
What are the key properties of potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide?
potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide has a molecular weight of 487.60 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide is sourced from PubChem (CID 162360350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).