4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine

C29H41N7 — CID 10117122

About 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine

4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10117122) has the molecular formula C29H41N7 and a molecular weight of 487.70 g/mol. Its IUPAC name is 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 10117122
• Molecular Formula: C29H41N7
• Molecular Weight: 487.70 g/mol
• Exact Mass: 487.34
• IUPAC Name: 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN1CCCC1CNc1nc(NC2CCCCCC2)nc(NC(C)c2cccc3ccccc23)n1
• InChI: InChI=1S/C29H41N7/c1-3-36-19-11-16-24(36)20-30-27-33-28(35-29(34-27)32-23-14-6-4-5-7-15-23)31-21(2)25-18-10-13-22-12-8-9-17-26(22)25/h8-10,12-13,17-18,21,23-24H,3-7,11,14-16,19-20H2,1-2H3,(H3,30,31,32,33,34,35)
• InChIKey: NHOUJXPMIRVCKI-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 78.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine (CID 10117122) is 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(NC2CCCCCC2)nc(NC(C)c2cccc3ccccc23)n1.

What is the InChIKey of 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is NHOUJXPMIRVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7/c1-3-36-19-11-16-24(36)20-30-27-33-28(35-29(34-27)32-23-14-6-4-5-7-15-23)31-21(2)25-18-10-13-22-12-8-9-17-26(22)25/h8-10,12-13,17-18,21,23-24H,3-7,11,14-16,19-20H2,1-2H3,(H3,30,31,32,33,34,35).

What are the key properties of 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine?

4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 487.70 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(1-naphthalen-1-ylethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10117122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).