2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C22H29F3N6O3S — CID 58039447

IUPAC2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)C1CCC(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C22H29F3N6O3S/c1-35(32,33)18-9-7-15(8-10-18)26-19-28-20(30-21(29-19)34-14-22(23,24)25)27-16-5-4-6-17(13-16)31-11-2-3-12-31/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H2,26,27,28,29,30)
InChIKeyPKMGZEDBICQLBE-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.92
Rot. Bonds8

About 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58039447) has the molecular formula C22H29F3N6O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58039447
Molecular FormulaC22H29F3N6O3S
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)C1CCC(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C22H29F3N6O3S/c1-35(32,33)18-9-7-15(8-10-18)26-19-28-20(30-21(29-19)34-14-22(23,24)25)27-16-5-4-6-17(13-16)31-11-2-3-12-31/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H2,26,27,28,29,30)
InChIKeyPKMGZEDBICQLBE-UHFFFAOYSA-N
XLogP3.92
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine 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 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58039447) is 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CS(=O)(=O)C1CCC(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is PKMGZEDBICQLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3S/c1-35(32,33)18-9-7-15(8-10-18)26-19-28-20(30-21(29-19)34-14-22(23,24)25)27-16-5-4-6-17(13-16)31-11-2-3-12-31/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 514.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).