4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

C26H42FN7O — CID 69484721

IUPAC4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCNc1nc(NCCc2ccc(OC)c(F)c2)nc(N(C)C2CCN(C)CC2)n1
InChIInChI=1S/C26H42FN7O/c1-5-6-7-8-9-15-28-24-30-25(29-16-12-20-10-11-23(35-4)22(27)19-20)32-26(31-24)34(3)21-13-17-33(2)18-14-21/h10-11,19,21H,5-9,12-18H2,1-4H3,(H2,28,29,30,31,32)
InChIKeyHQTPIHFGWDTVOV-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.59
Rot. Bonds14

About 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69484721) has the molecular formula C26H42FN7O and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID69484721
Molecular FormulaC26H42FN7O
Molecular Weight487.67 g/mol
Exact Mass487.34
IUPAC Name4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCNc1nc(NCCc2ccc(OC)c(F)c2)nc(N(C)C2CCN(C)CC2)n1
InChIInChI=1S/C26H42FN7O/c1-5-6-7-8-9-15-28-24-30-25(29-16-12-20-10-11-23(35-4)22(27)19-20)32-26(31-24)34(3)21-13-17-33(2)18-14-21/h10-11,19,21H,5-9,12-18H2,1-4H3,(H2,28,29,30,31,32)
InChIKeyHQTPIHFGWDTVOV-UHFFFAOYSA-N
XLogP4.59
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 69484721) is 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCNc1nc(NCCc2ccc(OC)c(F)c2)nc(N(C)C2CCN(C)CC2)n1.
What is the InChIKey of 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is HQTPIHFGWDTVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FN7O/c1-5-6-7-8-9-15-28-24-30-25(29-16-12-20-10-11-23(35-4)22(27)19-20)32-26(31-24)34(3)21-13-17-33(2)18-14-21/h10-11,19,21H,5-9,12-18H2,1-4H3,(H2,28,29,30,31,32).
What are the key properties of 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 487.67 g/mol, XLogP of 4.59, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-N-heptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69484721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).