6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

C25H38FN7O — CID 69434859

IUPAC6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCOc1ccc(N(C)c2nc(NC3CCCCCC3)nc(NC3CCN(C)CC3)n2)cc1F
InChIInChI=1S/C25H38FN7O/c1-4-34-22-12-11-20(17-21(22)26)33(3)25-30-23(27-18-9-7-5-6-8-10-18)29-24(31-25)28-19-13-15-32(2)16-14-19/h11-12,17-19H,4-10,13-16H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyGQRMDISFKINTKD-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.82
Rot. Bonds8

About 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69434859) has the molecular formula C25H38FN7O and a molecular weight of 471.63 g/mol. Its IUPAC name is 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID69434859
Molecular FormulaC25H38FN7O
Molecular Weight471.63 g/mol
Exact Mass471.31
IUPAC Name6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCOc1ccc(N(C)c2nc(NC3CCCCCC3)nc(NC3CCN(C)CC3)n2)cc1F
InChIInChI=1S/C25H38FN7O/c1-4-34-22-12-11-20(17-21(22)26)33(3)25-30-23(27-18-9-7-5-6-8-10-18)29-24(31-25)28-19-13-15-32(2)16-14-19/h11-12,17-19H,4-10,13-16H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyGQRMDISFKINTKD-UHFFFAOYSA-N
XLogP4.82
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 69434859) is 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is CCOc1ccc(N(C)c2nc(NC3CCCCCC3)nc(NC3CCN(C)CC3)n2)cc1F.
What is the InChIKey of 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GQRMDISFKINTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O/c1-4-34-22-12-11-20(17-21(22)26)33(3)25-30-23(27-18-9-7-5-6-8-10-18)29-24(31-25)28-19-13-15-32(2)16-14-19/h11-12,17-19H,4-10,13-16H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 471.63 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69434859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).