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

C20H22F2N6OS — CID 162360351

IUPAC4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide
SMILES[H]/N=C(/c1cc2cnc(Nc3ccc(S(N)=O)cc3)nc2n1C1CCCCC1)C(F)F
InChIInChI=1S/C20H22F2N6OS/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/h6-11,14,18,23H,1-5,24H2,(H,25,26,27)/b23-17-
InChIKeyAJBOJMMCGLXOKR-QJOMJCCJSA-N
MW432.50 g/mol
LogP4.29
Rot. Bonds6

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

4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide (PubChem CID 162360351) has the molecular formula C20H22F2N6OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide.

Molecular Properties

Compound Name4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide
PubChem CID162360351
Molecular FormulaC20H22F2N6OS
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide
SMILES[H]/N=C(/c1cc2cnc(Nc3ccc(S(N)=O)cc3)nc2n1C1CCCCC1)C(F)F
InChIInChI=1S/C20H22F2N6OS/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/h6-11,14,18,23H,1-5,24H2,(H,25,26,27)/b23-17-
InChIKeyAJBOJMMCGLXOKR-QJOMJCCJSA-N
XLogP4.29
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide
CID 162360350
2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155437
tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen
CID 178155502
7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 163216288
4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide
CID 162360174
2-(4-carbamoyl-2-fluoroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155472
4-[(11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide
CID 162360001
1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
CID 18375092
7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764109
2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155537
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
7-cyclopentyl-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44819647

Frequently Asked Questions

What is the IUPAC name of 4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide?
The IUPAC name of 4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide (CID 162360351) is 4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide.
What is the SMILES notation for 4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide?
The canonical SMILES for 4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide is [H]/N=C(/c1cc2cnc(Nc3ccc(S(N)=O)cc3)nc2n1C1CCCCC1)C(F)F.
What is the InChIKey of 4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide?
The InChIKey is AJBOJMMCGLXOKR-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H22F2N6OS/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/h6-11,14,18,23H,1-5,24H2,(H,25,26,27)/b23-17-.
What are the key properties of 4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide?
4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide has a molecular weight of 432.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide is sourced from PubChem (CID 162360351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).