5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide

C24H28ClF3N6O2S2 — CID 141223827

IUPAC5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide
SMILESCc1nc(NC2CCC(NS(=O)(=O)c3ccc(Cc4ncc(C(F)(F)F)cc4Cl)s3)CC2)cc(N(C)C)n1
InChIInChI=1S/C24H28ClF3N6O2S2/c1-14-30-21(12-22(31-14)34(2)3)32-16-4-6-17(7-5-16)33-38(35,36)23-9-8-18(37-23)11-20-19(25)10-15(13-29-20)24(26,27)28/h8-10,12-13,16-17,33H,4-7,11H2,1-3H3,(H,30,31,32)
InChIKeyHMTUETMWHPIVEQ-UHFFFAOYSA-N
MW589.11 g/mol
LogP5.27
Rot. Bonds8

About 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide

5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide (PubChem CID 141223827) has the molecular formula C24H28ClF3N6O2S2 and a molecular weight of 589.11 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide
PubChem CID141223827
Molecular FormulaC24H28ClF3N6O2S2
Molecular Weight589.11 g/mol
Exact Mass588.14
IUPAC Name5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide
SMILESCc1nc(NC2CCC(NS(=O)(=O)c3ccc(Cc4ncc(C(F)(F)F)cc4Cl)s3)CC2)cc(N(C)C)n1
InChIInChI=1S/C24H28ClF3N6O2S2/c1-14-30-21(12-22(31-14)34(2)3)32-16-4-6-17(7-5-16)33-38(35,36)23-9-8-18(37-23)11-20-19(25)10-15(13-29-20)24(26,27)28/h8-10,12-13,16-17,33H,4-7,11H2,1-3H3,(H,30,31,32)
InChIKeyHMTUETMWHPIVEQ-UHFFFAOYSA-N
XLogP5.27
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.11
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide 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 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide (CID 141223827) is 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide is Cc1nc(NC2CCC(NS(=O)(=O)c3ccc(Cc4ncc(C(F)(F)F)cc4Cl)s3)CC2)cc(N(C)C)n1.
What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide?
The InChIKey is HMTUETMWHPIVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N6O2S2/c1-14-30-21(12-22(31-14)34(2)3)32-16-4-6-17(7-5-16)33-38(35,36)23-9-8-18(37-23)11-20-19(25)10-15(13-29-20)24(26,27)28/h8-10,12-13,16-17,33H,4-7,11H2,1-3H3,(H,30,31,32).
What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide?
5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide has a molecular weight of 589.11 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-sulfonamide is sourced from PubChem (CID 141223827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).