4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol

C23H32FN7O — CID 69286934

IUPAC4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCN1C=CC(N(C)c2nc(Nc3ccc(O)c(F)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C23H32FN7O/c1-30-13-11-18(12-14-30)31(2)23-28-21(25-16-7-5-3-4-6-8-16)27-22(29-23)26-17-9-10-20(32)19(24)15-17/h9-11,13,15-16,18,32H,3-8,12,14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyZDEBWUZUPNIQPY-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.25
Rot. Bonds6

About 4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol

4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol (PubChem CID 69286934) has the molecular formula C23H32FN7O and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol.

Molecular Properties

Compound Name4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
PubChem CID69286934
Molecular FormulaC23H32FN7O
Molecular Weight441.56 g/mol
Exact Mass441.27
IUPAC Name4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCN1C=CC(N(C)c2nc(Nc3ccc(O)c(F)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C23H32FN7O/c1-30-13-11-18(12-14-30)31(2)23-28-21(25-16-7-5-3-4-6-8-16)27-22(29-23)26-17-9-10-20(32)19(24)15-17/h9-11,13,15-16,18,32H,3-8,12,14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyZDEBWUZUPNIQPY-UHFFFAOYSA-N
XLogP4.25
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The IUPAC name of 4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol (CID 69286934) is 4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol.
What is the SMILES notation for 4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The canonical SMILES for 4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol is CN1C=CC(N(C)c2nc(Nc3ccc(O)c(F)c3)nc(NC3CCCCCC3)n2)CC1.
What is the InChIKey of 4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The InChIKey is ZDEBWUZUPNIQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O/c1-30-13-11-18(12-14-30)31(2)23-28-21(25-16-7-5-3-4-6-8-16)27-22(29-23)26-17-9-10-20(32)19(24)15-17/h9-11,13,15-16,18,32H,3-8,12,14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol has a molecular weight of 441.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cycloheptylamino)-6-[methyl-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol is sourced from PubChem (CID 69286934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).