4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C34H32F3N7O2S — CID 53345320

About 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 53345320) has the molecular formula C34H32F3N7O2S and a molecular weight of 659.74 g/mol. Its IUPAC name is 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 53345320
• Molecular Formula: C34H32F3N7O2S
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.23
• IUPAC Name: 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCN1CCN(c2ccc(Nc3ncnc4c(C(=O)Nc5cc(C(=O)Nc6cccc(C(F)(F)F)c6)ccc5C)csc34)cc2)CC1
• InChI: InChI=1S/C34H32F3N7O2S/c1-3-43-13-15-44(16-14-43)26-11-9-24(10-12-26)40-31-30-29(38-20-39-31)27(19-47-30)33(46)42-28-17-22(8-7-21(28)2)32(45)41-25-6-4-5-23(18-25)34(35,36)37/h4-12,17-20H,3,13-16H2,1-2H3,(H,41,45)(H,42,46)(H,38,39,40)
• InChIKey: UHCJXOTWARPFCM-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 53345320) is 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is CCN1CCN(c2ccc(Nc3ncnc4c(C(=O)Nc5cc(C(=O)Nc6cccc(C(F)(F)F)c6)ccc5C)csc34)cc2)CC1.

What is the InChIKey of 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is UHCJXOTWARPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O2S/c1-3-43-13-15-44(16-14-43)26-11-9-24(10-12-26)40-31-30-29(38-20-39-31)27(19-47-30)33(46)42-28-17-22(8-7-21(28)2)32(45)41-25-6-4-5-23(18-25)34(35,36)37/h4-12,17-20H,3,13-16H2,1-2H3,(H,41,45)(H,42,46)(H,38,39,40).

What are the key properties of 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 659.74 g/mol, XLogP of 7.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 53345320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).