[4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite

C25H38ClN7O — CID 142961219

IUPAC[4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite
SMILESCCc1cc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)ccc1OCl
InChIInChI=1S/C25H38ClN7O/c1-4-18-17-20(11-12-22(18)34-26)28-24-29-23(27-19-9-7-5-6-8-10-19)30-25(31-24)33(3)21-13-15-32(2)16-14-21/h11-12,17,19,21H,4-10,13-16H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyBMTZFZZJDRYRQV-UHFFFAOYSA-N
MW488.08 g/mol
LogP5.38
Rot. Bonds8

About [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite

[4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite (PubChem CID 142961219) has the molecular formula C25H38ClN7O and a molecular weight of 488.08 g/mol. Its IUPAC name is [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite.

Molecular Properties

Compound Name[4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite
PubChem CID142961219
Molecular FormulaC25H38ClN7O
Molecular Weight488.08 g/mol
Exact Mass487.28
IUPAC Name[4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite
SMILESCCc1cc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)ccc1OCl
InChIInChI=1S/C25H38ClN7O/c1-4-18-17-20(11-12-22(18)34-26)28-24-29-23(27-19-9-7-5-6-8-10-19)30-25(31-24)33(3)21-13-15-32(2)16-14-21/h11-12,17,19,21H,4-10,13-16H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyBMTZFZZJDRYRQV-UHFFFAOYSA-N
XLogP5.38
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite 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 [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite?
The IUPAC name of [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite (CID 142961219) is [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite.
What is the SMILES notation for [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite?
The canonical SMILES for [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite is CCc1cc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)ccc1OCl.
What is the InChIKey of [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite?
The InChIKey is BMTZFZZJDRYRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN7O/c1-4-18-17-20(11-12-22(18)34-26)28-24-29-23(27-19-9-7-5-6-8-10-19)30-25(31-24)33(3)21-13-15-32(2)16-14-21/h11-12,17,19,21H,4-10,13-16H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite?
[4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite has a molecular weight of 488.08 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite is sourced from PubChem (CID 142961219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).