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

C21H28F3N7O3S — CID 67015984

IUPAC2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C21H28F3N7O3S/c1-35(32,33)31-11-7-15(8-12-31)25-18-27-19(29-20(28-18)34-14-21(22,23)24)26-16-5-4-6-17(13-16)30-9-2-3-10-30/h4-6,13,15H,2-3,7-12,14H2,1H3,(H2,25,26,27,28,29)
InChIKeyOKFAEJGGJHDHFQ-UHFFFAOYSA-N
MW515.56 g/mol
LogP2.99
Rot. Bonds8

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

2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 67015984) has the molecular formula C21H28F3N7O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID67015984
Molecular FormulaC21H28F3N7O3S
Molecular Weight515.56 g/mol
Exact Mass515.19
IUPAC Name2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C21H28F3N7O3S/c1-35(32,33)31-11-7-15(8-12-31)25-18-27-19(29-20(28-18)34-14-21(22,23)24)26-16-5-4-6-17(13-16)30-9-2-3-10-30/h4-6,13,15H,2-3,7-12,14H2,1H3,(H2,25,26,27,28,29)
InChIKeyOKFAEJGGJHDHFQ-UHFFFAOYSA-N
XLogP2.99
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039303
4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039373
4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
CID 58039433
2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039447
6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039501
2-N-(1-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039510
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039531
2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039537
6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039555
N-(3,4-Difluoro-phenyl)-6-ethoxy-N'-[1-(4-fluoro-benzenesulfonyl)-piperidin-4-yl]-[1,3,5]triazine-2,4-diamine
CID 58039611
4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039622
6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
CID 58039652

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 67015984) is 2-N-(1-methylsulfonylpiperidin-4-yl)-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-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is OKFAEJGGJHDHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O3S/c1-35(32,33)31-11-7-15(8-12-31)25-18-27-19(29-20(28-18)34-14-21(22,23)24)26-16-5-4-6-17(13-16)30-9-2-3-10-30/h4-6,13,15H,2-3,7-12,14H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 515.56 g/mol, XLogP of 2.99, 8 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-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67015984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).