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

C28H45N9 — CID 10301010

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

2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 10301010) has the molecular formula C28H45N9 and a molecular weight of 507.73 g/mol. Its IUPAC name is 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 10301010
• Molecular Formula: C28H45N9
• Molecular Weight: 507.73 g/mol
• Exact Mass: 507.38
• IUPAC Name: 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN1CCCC1CNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc(NC2CCCCCC2)n1
• InChI: InChI=1S/C28H45N9/c1-3-36-16-8-11-25(36)21-29-26-32-27(30-22-9-6-4-5-7-10-22)34-28(33-26)31-23-12-14-24(15-13-23)37-19-17-35(2)18-20-37/h12-15,22,25H,3-11,16-21H2,1-2H3,(H3,29,30,31,32,33,34)
• InChIKey: GORDBEOMNLSHHC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 84.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.73
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 10301010) is 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc(NC2CCCCCC2)n1.

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

The InChIKey is GORDBEOMNLSHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N9/c1-3-36-16-8-11-25(36)21-29-26-32-27(30-22-9-6-4-5-7-10-22)34-28(33-26)31-23-12-14-24(15-13-23)37-19-17-35(2)18-20-37/h12-15,22,25H,3-11,16-21H2,1-2H3,(H3,29,30,31,32,33,34).

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

2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 507.73 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10301010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).