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

C34H48N6O3 — CID 25025157

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine (PubChem CID 25025157) has the molecular formula C34H48N6O3 and a molecular weight of 588.80 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
• PubChem CID: 25025157
• Molecular Formula: C34H48N6O3
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.38
• IUPAC Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
• SMILES: COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN4CCOCC4)n3)CC2(C)C)cc1
• InChI: InChI=1S/C34H48N6O3/c1-25-8-9-26(33(2,3)4)22-29(25)35-30-23-31(43-21-18-38-16-19-42-20-17-38)37-32(36-30)39-14-15-40(34(5,6)24-39)27-10-12-28(41-7)13-11-27/h8-13,22-23H,14-21,24H2,1-7H3,(H,35,36,37)
• InChIKey: PESVSVDAYZWLNJ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 75.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-morpholin-4-ylethoxy)pyrimidin-4-amine?

The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine (CID 25025157) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine.

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

The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN4CCOCC4)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-(2-morpholin-4-ylethoxy)pyrimidin-4-amine?

The InChIKey is PESVSVDAYZWLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O3/c1-25-8-9-26(33(2,3)4)22-29(25)35-30-23-31(43-21-18-38-16-19-42-20-17-38)37-32(36-30)39-14-15-40(34(5,6)24-39)27-10-12-28(41-7)13-11-27/h8-13,22-23H,14-21,24H2,1-7H3,(H,35,36,37).

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine has a molecular weight of 588.80 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-morpholin-4-ylethoxy)pyrimidin-4-amine is sourced from PubChem (CID 25025157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).