N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine

C31H38F3N7O — CID 46884679

About N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine (PubChem CID 46884679) has the molecular formula C31H38F3N7O and a molecular weight of 581.69 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine.

Molecular Properties

• Compound Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine
• PubChem CID: 46884679
• Molecular Formula: C31H38F3N7O
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.31
• IUPAC Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine
• SMILES: COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(n3)nc(C(F)(F)F)n4C)CC2(C)C)cc1
• InChI: InChI=1S/C31H38F3N7O/c1-19-9-10-20(29(2,3)4)17-23(19)35-25-24-26(36-27(39(24)7)31(32,33)34)38-28(37-25)40-15-16-41(30(5,6)18-40)21-11-13-22(42-8)14-12-21/h9-14,17H,15-16,18H2,1-8H3,(H,35,37,38)
• InChIKey: SIHMTSVDAYVYNY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine?

The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine (CID 46884679) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine.

What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine?

The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(n3)nc(C(F)(F)F)n4C)CC2(C)C)cc1.

What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine?

The InChIKey is SIHMTSVDAYVYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O/c1-19-9-10-20(29(2,3)4)17-23(19)35-25-24-26(36-27(39(24)7)31(32,33)34)38-28(37-25)40-15-16-41(30(5,6)18-40)21-11-13-22(42-8)14-12-21/h9-14,17H,15-16,18H2,1-8H3,(H,35,37,38).

What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine?

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine has a molecular weight of 581.69 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 46884679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).