4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

C28H31N5O2S — CID 22330642

About 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 22330642) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 22330642
• Molecular Formula: C28H31N5O2S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: COc1ccc(N2CCN(c3ncnc4sc(C(=O)Nc5ccc(C(C)C)cc5)c(C)c34)CC2)cc1
• InChI: InChI=1S/C28H31N5O2S/c1-18(2)20-5-7-21(8-6-20)31-27(34)25-19(3)24-26(29-17-30-28(24)36-25)33-15-13-32(14-16-33)22-9-11-23(35-4)12-10-22/h5-12,17-18H,13-16H2,1-4H3,(H,31,34)
• InChIKey: QNYTXHXKKQNQJL-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 22330642) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(N2CCN(c3ncnc4sc(C(=O)Nc5ccc(C(C)C)cc5)c(C)c34)CC2)cc1.

What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is QNYTXHXKKQNQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-18(2)20-5-7-21(8-6-20)31-27(34)25-19(3)24-26(29-17-30-28(24)36-25)33-15-13-32(14-16-33)22-9-11-23(35-4)12-10-22/h5-12,17-18H,13-16H2,1-4H3,(H,31,34).

What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?

4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 501.66 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 22330642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).