2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C22H24F3N7O3S — CID 58040425

IUPAC2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCc3ccccn3)n2)CC1
InChIInChI=1S/C22H24F3N7O3S/c1-36(33,34)32-11-8-16(9-12-32)27-19-29-20(28-17-7-4-5-15(13-17)22(23,24)25)31-21(30-19)35-14-18-6-2-3-10-26-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31)
InChIKeyIYROXDUCTKYNDU-UHFFFAOYSA-N
MW523.54 g/mol
LogP3.44
Rot. Bonds8

About 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58040425) has the molecular formula C22H24F3N7O3S and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58040425
Molecular FormulaC22H24F3N7O3S
Molecular Weight523.54 g/mol
Exact Mass523.16
IUPAC Name2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCc3ccccn3)n2)CC1
InChIInChI=1S/C22H24F3N7O3S/c1-36(33,34)32-11-8-16(9-12-32)27-19-29-20(28-17-7-4-5-15(13-17)22(23,24)25)31-21(30-19)35-14-18-6-2-3-10-26-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31)
InChIKeyIYROXDUCTKYNDU-UHFFFAOYSA-N
XLogP3.44
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
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
1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one
CID 58039963
4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039622
3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione
CID 87237308
N-pyridin-3-yl-2-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetamide
CID 58039940
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-[1-(benzenesulfonyl)piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 143835283
4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040339
N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine
CID 69228289
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

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58040425) is 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is CS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCc3ccccn3)n2)CC1.
What is the InChIKey of 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is IYROXDUCTKYNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3S/c1-36(33,34)32-11-8-16(9-12-32)27-19-29-20(28-17-7-4-5-15(13-17)22(23,24)25)31-21(30-19)35-14-18-6-2-3-10-26-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 523.54 g/mol, XLogP of 3.44, 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)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58040425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).