2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C17H28F3N7O3S — CID 58040225

IUPAC2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(NCCN3CCCC3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H28F3N7O3S/c1-31(28,29)27-9-4-13(5-10-27)22-15-23-14(21-6-11-26-7-2-3-8-26)24-16(25-15)30-12-17(18,19)20/h13H,2-12H2,1H3,(H2,21,22,23,24,25)
InChIKeyFVQOBUMDXONMBT-UHFFFAOYSA-N
MW467.52 g/mol
LogP1.16
Rot. Bonds9

About 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58040225) has the molecular formula C17H28F3N7O3S and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58040225
Molecular FormulaC17H28F3N7O3S
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(NCCN3CCCC3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H28F3N7O3S/c1-31(28,29)27-9-4-13(5-10-27)22-15-23-14(21-6-11-26-7-2-3-8-26)24-16(25-15)30-12-17(18,19)20/h13H,2-12H2,1H3,(H2,21,22,23,24,25)
InChIKeyFVQOBUMDXONMBT-UHFFFAOYSA-N
XLogP1.16
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58040441
5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
CID 58039796
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58040458
4-N-cyclohexyl-2-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(2-piperidin-1-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 134088618
2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58040425
1-methylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidin-4-amine
CID 61493973
4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039622
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
N-[1-(benzenesulfonyl)piperidin-4-yl]-4-imidazol-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 67016075
5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 67015901
2-N-cyclohexyl-6-ethoxy-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80766247
6-chloro-2-N-cyclohexyl-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
CID 779526

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58040225) is 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CS(=O)(=O)N1CCC(Nc2nc(NCCN3CCCC3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is FVQOBUMDXONMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N7O3S/c1-31(28,29)27-9-4-13(5-10-27)22-15-23-14(21-6-11-26-7-2-3-8-26)24-16(25-15)30-12-17(18,19)20/h13H,2-12H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 467.52 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58040225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).