4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine

C17H22ClFN6O3S — CID 58039622

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccc(F)c(Cl)c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C17H22ClFN6O3S/c1-3-28-17-23-15(20-11-6-8-25(9-7-11)29(2,26)27)22-16(24-17)21-12-4-5-14(19)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyBMULUTVADLNOMI-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.64
Rot. Bonds7

About 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine

4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 58039622) has the molecular formula C17H22ClFN6O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID58039622
Molecular FormulaC17H22ClFN6O3S
Molecular Weight444.92 g/mol
Exact Mass444.11
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccc(F)c(Cl)c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C17H22ClFN6O3S/c1-3-28-17-23-15(20-11-6-8-25(9-7-11)29(2,26)27)22-16(24-17)21-12-4-5-14(19)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyBMULUTVADLNOMI-UHFFFAOYSA-N
XLogP2.64
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 67015901
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-(4-chlorophenyl)-2-N-cyclopentyl-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 686003
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-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58040441
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-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 110706232
6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
5-chloro-4-N-(3-methoxyphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 118709980
N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine
CID 112636601
N-(3-chloro-4-fluorophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 62861592
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine (CID 58039622) is 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine is CCOc1nc(Nc2ccc(F)c(Cl)c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BMULUTVADLNOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN6O3S/c1-3-28-17-23-15(20-11-6-8-25(9-7-11)29(2,26)27)22-16(24-17)21-12-4-5-14(19)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 444.92 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).