N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide

C22H22Cl2N6O3S — CID 87367644

About N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide

N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 87367644) has the molecular formula C22H22Cl2N6O3S and a molecular weight of 521.43 g/mol. Its IUPAC name is N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 87367644
• Molecular Formula: C22H22Cl2N6O3S
• Molecular Weight: 521.43 g/mol
• Exact Mass: 520.09
• IUPAC Name: N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)c2csc3c(NCCCCn4ccnc4)ncnc23)c1Cl
• InChI: InChI=1S/C22H22Cl2N6O3S/c1-32-14-9-15(33-2)17(24)19(16(14)23)29-22(31)13-10-34-20-18(13)27-11-28-21(20)26-5-3-4-7-30-8-6-25-12-30/h6,8-12H,3-5,7H2,1-2H3,(H,29,31)(H,26,27,28)
• InChIKey: SJKCFPBZXKXCFW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide (CID 87367644) is N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide is COc1cc(OC)c(Cl)c(NC(=O)c2csc3c(NCCCCn4ccnc4)ncnc23)c1Cl.

What is the InChIKey of N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is SJKCFPBZXKXCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3S/c1-32-14-9-15(33-2)17(24)19(16(14)23)29-22(31)13-10-34-20-18(13)27-11-28-21(20)26-5-3-4-7-30-8-6-25-12-30/h6,8-12H,3-5,7H2,1-2H3,(H,29,31)(H,26,27,28).

What are the key properties of N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide?

N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 521.43 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 87367644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).