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

C26H40ClN7O — CID 10074756

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

6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10074756) has the molecular formula C26H40ClN7O and a molecular weight of 502.11 g/mol. Its IUPAC name is 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 10074756
• Molecular Formula: C26H40ClN7O
• Molecular Weight: 502.11 g/mol
• Exact Mass: 501.30
• IUPAC Name: 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1ccc(CCNc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1Cl
• InChI: InChI=1S/C26H40ClN7O/c1-33-16-13-21(14-17-33)34(2)26-31-24(28-15-12-19-10-11-23(35-3)22(27)18-19)30-25(32-26)29-20-8-6-4-5-7-9-20/h10-11,18,20-21H,4-9,12-17H2,1-3H3,(H2,28,29,30,31,32)
• InChIKey: KKCLMOFSWIQROX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 78.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.11
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 10074756) is 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(CCNc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1Cl.

What is the InChIKey of 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is KKCLMOFSWIQROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClN7O/c1-33-16-13-21(14-17-33)34(2)26-31-24(28-15-12-19-10-11-23(35-3)22(27)18-19)30-25(32-26)29-20-8-6-4-5-7-9-20/h10-11,18,20-21H,4-9,12-17H2,1-3H3,(H2,28,29,30,31,32).

What are the key properties of 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?

6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 502.11 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-N-cycloheptyl-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10074756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).