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

C25H38ClN7O2 — CID 91301660

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

6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91301660) has the molecular formula C25H38ClN7O2 and a molecular weight of 504.08 g/mol. Its IUPAC name is 6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 91301660
• Molecular Formula: C25H38ClN7O2
• Molecular Weight: 504.08 g/mol
• Exact Mass: 503.28
• IUPAC Name: 6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
• SMILES: COCOc1ccc(Nc2nc(NC3CCN(C)CC3)nc(N(C)C3CCCCCC3)n2)cc1Cl
• InChI: InChI=1S/C25H38ClN7O2/c1-32-14-12-18(13-15-32)27-23-29-24(28-19-10-11-22(21(26)16-19)35-17-34-3)31-25(30-23)33(2)20-8-6-4-5-7-9-20/h10-11,16,18,20H,4-9,12-15,17H2,1-3H3,(H2,27,28,29,30,31)
• InChIKey: AMYOCFPWDIITHU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 87.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.08
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 91301660) is 6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is COCOc1ccc(Nc2nc(NC3CCN(C)CC3)nc(N(C)C3CCCCCC3)n2)cc1Cl.

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

The InChIKey is AMYOCFPWDIITHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN7O2/c1-32-14-12-18(13-15-32)27-23-29-24(28-19-10-11-22(21(26)16-19)35-17-34-3)31-25(30-23)33(2)20-8-6-4-5-7-9-20/h10-11,16,18,20H,4-9,12-15,17H2,1-3H3,(H2,27,28,29,30,31).

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

6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 504.08 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91301660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).