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

C17H22F3N7O4S — CID 58040441

IUPAC4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)nc(OCC(F)(F)F)n2)ccn1
InChIInChI=1S/C17H22F3N7O4S/c1-30-13-9-12(3-6-21-13)23-15-24-14(25-16(26-15)31-10-17(18,19)20)22-11-4-7-27(8-5-11)32(2,28)29/h3,6,9,11H,4-5,7-8,10H2,1-2H3,(H2,21,22,23,24,25,26)
InChIKeyXLWVXBICDYYIDU-UHFFFAOYSA-N
MW477.47 g/mol
LogP1.80
Rot. Bonds8

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

4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58040441) has the molecular formula C17H22F3N7O4S and a molecular weight of 477.47 g/mol. Its IUPAC name is 4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58040441
Molecular FormulaC17H22F3N7O4S
Molecular Weight477.47 g/mol
Exact Mass477.14
IUPAC Name4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)nc(OCC(F)(F)F)n2)ccn1
InChIInChI=1S/C17H22F3N7O4S/c1-30-13-9-12(3-6-21-13)23-15-24-14(25-16(26-15)31-10-17(18,19)20)22-11-4-7-27(8-5-11)32(2,28)29/h3,6,9,11H,4-5,7-8,10H2,1-2H3,(H2,21,22,23,24,25,26)
InChIKeyXLWVXBICDYYIDU-UHFFFAOYSA-N
XLogP1.80
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 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) is 4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is COc1cc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)nc(OCC(F)(F)F)n2)ccn1.
What is the InChIKey of 4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is XLWVXBICDYYIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N7O4S/c1-30-13-9-12(3-6-21-13)23-15-24-14(25-16(26-15)31-10-17(18,19)20)22-11-4-7-27(8-5-11)32(2,28)29/h3,6,9,11H,4-5,7-8,10H2,1-2H3,(H2,21,22,23,24,25,26).
What are the key properties of 4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 477.47 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58040441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).