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

C24H35IN6O2 — CID 11455838

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

2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 11455838) has the molecular formula C24H35IN6O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine
• PubChem CID: 11455838
• Molecular Formula: C24H35IN6O2
• Molecular Weight: 566.49 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine
• SMILES: CCN1CCCC1CNc1nc(NC2CCCCCC2)nc(Oc2ccc(OC)c(I)c2)n1
• InChI: InChI=1S/C24H35IN6O2/c1-3-31-14-8-11-18(31)16-26-22-28-23(27-17-9-6-4-5-7-10-17)30-24(29-22)33-19-12-13-21(32-2)20(25)15-19/h12-13,15,17-18H,3-11,14,16H2,1-2H3,(H2,26,27,28,29,30)
• InChIKey: YCZTXHVCUFVCLL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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 2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine (CID 11455838) is 2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine is CCN1CCCC1CNc1nc(NC2CCCCCC2)nc(Oc2ccc(OC)c(I)c2)n1.

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

The InChIKey is YCZTXHVCUFVCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35IN6O2/c1-3-31-14-8-11-18(31)16-26-22-28-23(27-17-9-6-4-5-7-10-17)30-24(29-22)33-19-12-13-21(32-2)20(25)15-19/h12-13,15,17-18H,3-11,14,16H2,1-2H3,(H2,26,27,28,29,30).

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

2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 566.49 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11455838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).