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

C25H38IN7O — CID 11342231

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

4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 11342231) has the molecular formula C25H38IN7O and a molecular weight of 579.53 g/mol. Its IUPAC name is 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 11342231
• Molecular Formula: C25H38IN7O
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.22
• IUPAC Name: 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN1CCCC1CNc1nc(NCc2ccc(OC)c(I)c2)nc(NC2CCCCCC2)n1
• InChI: InChI=1S/C25H38IN7O/c1-3-33-14-8-11-20(33)17-28-24-30-23(27-16-18-12-13-22(34-2)21(26)15-18)31-25(32-24)29-19-9-6-4-5-7-10-19/h12-13,15,19-20H,3-11,14,16-17H2,1-2H3,(H3,27,28,29,30,31,32)
• InChIKey: PLTRYGXUNDCPJM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 87.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 11342231) is 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-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-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(NCc2ccc(OC)c(I)c2)nc(NC2CCCCCC2)n1.

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

The InChIKey is PLTRYGXUNDCPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38IN7O/c1-3-33-14-8-11-20(33)17-28-24-30-23(27-16-18-12-13-22(34-2)21(26)15-18)31-25(32-24)29-19-9-6-4-5-7-10-19/h12-13,15,19-20H,3-11,14,16-17H2,1-2H3,(H3,27,28,29,30,31,32).

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

4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 579.53 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11342231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).