6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide

C35H49N7O3 — CID 59443374

About 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide

6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide (PubChem CID 59443374) has the molecular formula C35H49N7O3 and a molecular weight of 615.82 g/mol. Its IUPAC name is 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
• PubChem CID: 59443374
• Molecular Formula: C35H49N7O3
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.39
• IUPAC Name: 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
• SMILES: COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCCN4CCOCC4)n3)CC2(C)C)cc1
• InChI: InChI=1S/C35H49N7O3/c1-25-8-9-26(34(2,3)4)22-29(25)37-31-23-30(32(43)36-14-15-40-18-20-45-21-19-40)38-33(39-31)41-16-17-42(35(5,6)24-41)27-10-12-28(44-7)13-11-27/h8-13,22-23H,14-21,24H2,1-7H3,(H,36,43)(H,37,38,39)
• InChIKey: YVESNFWHGCNWAL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide?

The IUPAC name of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide (CID 59443374) is 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide?

The canonical SMILES for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCCN4CCOCC4)n3)CC2(C)C)cc1.

What is the InChIKey of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide?

The InChIKey is YVESNFWHGCNWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O3/c1-25-8-9-26(34(2,3)4)22-29(25)37-31-23-30(32(43)36-14-15-40-18-20-45-21-19-40)38-33(39-31)41-16-17-42(35(5,6)24-41)27-10-12-28(44-7)13-11-27/h8-13,22-23H,14-21,24H2,1-7H3,(H,36,43)(H,37,38,39).

What are the key properties of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide?

6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide has a molecular weight of 615.82 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59443374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).