4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol

C23H33FN6O3S — CID 71126086

IUPAC4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCS(=O)(=O)C1CCC(Nc2nc(Nc3ccc(O)c(F)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C23H33FN6O3S/c1-34(32,33)18-11-8-16(9-12-18)26-22-28-21(25-15-6-4-2-3-5-7-15)29-23(30-22)27-17-10-13-20(31)19(24)14-17/h10,13-16,18,31H,2-9,11-12H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyTWKRVDKNGYVKCX-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.36
Rot. Bonds7

About 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol

4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol (PubChem CID 71126086) has the molecular formula C23H33FN6O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol.

Molecular Properties

Compound Name4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
PubChem CID71126086
Molecular FormulaC23H33FN6O3S
Molecular Weight492.62 g/mol
Exact Mass492.23
IUPAC Name4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCS(=O)(=O)C1CCC(Nc2nc(Nc3ccc(O)c(F)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C23H33FN6O3S/c1-34(32,33)18-11-8-16(9-12-18)26-22-28-21(25-15-6-4-2-3-5-7-15)29-23(30-22)27-17-10-13-20(31)19(24)14-17/h10,13-16,18,31H,2-9,11-12H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyTWKRVDKNGYVKCX-UHFFFAOYSA-N
XLogP4.36
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The IUPAC name of 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol (CID 71126086) is 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol.
What is the SMILES notation for 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The canonical SMILES for 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol is CS(=O)(=O)C1CCC(Nc2nc(Nc3ccc(O)c(F)c3)nc(NC3CCCCCC3)n2)CC1.
What is the InChIKey of 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The InChIKey is TWKRVDKNGYVKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O3S/c1-34(32,33)18-11-8-16(9-12-18)26-22-28-21(25-15-6-4-2-3-5-7-15)29-23(30-22)27-17-10-13-20(31)19(24)14-17/h10,13-16,18,31H,2-9,11-12H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol has a molecular weight of 492.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cycloheptylamino)-6-[(4-methylsulfonylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol is sourced from PubChem (CID 71126086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).