N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine

C29H39N5O3S — CID 46229830

About N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine (PubChem CID 46229830) has the molecular formula C29H39N5O3S and a molecular weight of 537.73 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine
• PubChem CID: 46229830
• Molecular Formula: C29H39N5O3S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.28
• IUPAC Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine
• SMILES: COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(S(C)(=O)=O)n3)CC2(C)C)cc1
• InChI: InChI=1S/C29H39N5O3S/c1-20-9-10-21(28(2,3)4)17-24(20)30-25-18-26(38(8,35)36)32-27(31-25)33-15-16-34(29(5,6)19-33)22-11-13-23(37-7)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,30,31,32)
• InChIKey: IGDYKVBPBGDQPC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	5.34
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]-6-methylsulfonylpyrimidin-4-amine?

The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine (CID 46229830) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine.

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

The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(S(C)(=O)=O)n3)CC2(C)C)cc1.

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

The InChIKey is IGDYKVBPBGDQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3S/c1-20-9-10-21(28(2,3)4)17-24(20)30-25-18-26(38(8,35)36)32-27(31-25)33-15-16-34(29(5,6)19-33)22-11-13-23(37-7)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,30,31,32).

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methylsulfonylpyrimidin-4-amine has a molecular weight of 537.73 g/mol, XLogP of 5.34, 6 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]-6-methylsulfonylpyrimidin-4-amine is sourced from PubChem (CID 46229830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).