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

C21H29FN6O2 — CID 71126009

IUPAC4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESOc1ccc(Nc2nc(NC3CCCCCC3)nc(OC3CCNCC3)n2)cc1F
InChIInChI=1S/C21H29FN6O2/c22-17-13-15(7-8-18(17)29)25-20-26-19(24-14-5-3-1-2-4-6-14)27-21(28-20)30-16-9-11-23-12-10-16/h7-8,13-14,16,23,29H,1-6,9-12H2,(H2,24,25,26,27,28)
InChIKeyLMKWLADKJFWAAY-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.73
Rot. Bonds6

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

4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol (PubChem CID 71126009) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol.

Molecular Properties

Compound Name4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol
PubChem CID71126009
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESOc1ccc(Nc2nc(NC3CCCCCC3)nc(OC3CCNCC3)n2)cc1F
InChIInChI=1S/C21H29FN6O2/c22-17-13-15(7-8-18(17)29)25-20-26-19(24-14-5-3-1-2-4-6-14)27-21(28-20)30-16-9-11-23-12-10-16/h7-8,13-14,16,23,29H,1-6,9-12H2,(H2,24,25,26,27,28)
InChIKeyLMKWLADKJFWAAY-UHFFFAOYSA-N
XLogP3.73
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol with MolForge

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Related Compounds

4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol
CID 71125999
4-[[4-(cyclopropylamino)-6-(piperidin-4-ylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenol
CID 142876140
4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol
CID 71125949
4-[[4-(cycloheptylamino)-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-methylphenol
CID 71129107
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
4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
CID 71128910
2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol
CID 71126004
6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine
CID 162241699
2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol
CID 10321323
6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 10296205
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 11397006
4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 11431395

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The IUPAC name of 4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol (CID 71126009) is 4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol.
What is the SMILES notation for 4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The canonical SMILES for 4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol is Oc1ccc(Nc2nc(NC3CCCCCC3)nc(OC3CCNCC3)n2)cc1F.
What is the InChIKey of 4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The InChIKey is LMKWLADKJFWAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2/c22-17-13-15(7-8-18(17)29)25-20-26-19(24-14-5-3-1-2-4-6-14)27-21(28-20)30-16-9-11-23-12-10-16/h7-8,13-14,16,23,29H,1-6,9-12H2,(H2,24,25,26,27,28).
What are the key properties of 4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
4-[[4-(cycloheptylamino)-6-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol has a molecular weight of 416.50 g/mol, XLogP of 3.73, 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-piperidin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-fluorophenol is sourced from PubChem (CID 71126009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).