4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol

C23H35N7O — CID 71129107

IUPAC4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCNCC3)n2)ccc1O
InChIInChI=1S/C23H35N7O/c1-16-15-18(9-10-20(16)31)26-22-27-21(25-17-7-5-3-4-6-8-17)28-23(29-22)30(2)19-11-13-24-14-12-19/h9-10,15,17,19,24,31H,3-8,11-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyBUCGBFLNTRQCOP-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.95
Rot. Bonds6

About 4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol

4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol (PubChem CID 71129107) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol
PubChem CID71129107
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCNCC3)n2)ccc1O
InChIInChI=1S/C23H35N7O/c1-16-15-18(9-10-20(16)31)26-22-27-21(25-17-7-5-3-4-6-8-17)28-23(29-22)30(2)19-11-13-24-14-12-19/h9-10,15,17,19,24,31H,3-8,11-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyBUCGBFLNTRQCOP-UHFFFAOYSA-N
XLogP3.95
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.95
H-Bond Donors ≤ 54
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(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol?
The IUPAC name of 4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol (CID 71129107) is 4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol?
The canonical SMILES for 4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol is Cc1cc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCNCC3)n2)ccc1O.
What is the InChIKey of 4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol?
The InChIKey is BUCGBFLNTRQCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-16-15-18(9-10-20(16)31)26-22-27-21(25-17-7-5-3-4-6-8-17)28-23(29-22)30(2)19-11-13-24-14-12-19/h9-10,15,17,19,24,31H,3-8,11-14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol?
4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol has a molecular weight of 425.58 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol is sourced from PubChem (CID 71129107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).