4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C29H23F4N7O2S — CID 67360428

About 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67360428) has the molecular formula C29H23F4N7O2S and a molecular weight of 609.61 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67360428
• Molecular Formula: C29H23F4N7O2S
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.16
• IUPAC Name: 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(F)c(NC(=O)c4csc5c(NC6CC6)ncnc45)c3)cc(C(F)(F)F)c2)c(C)n1
• InChI: InChI=1S/C29H23F4N7O2S/c1-14-11-40(15(2)36-14)20-8-16(7-17(9-20)29(31,32)33)27(41)38-19-5-6-22(30)23(10-19)39-28(42)21-12-43-25-24(21)34-13-35-26(25)37-18-3-4-18/h5-13,18H,3-4H2,1-2H3,(H,38,41)(H,39,42)(H,34,35,37)
• InChIKey: ZLFHEOJIAATONV-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 67360428) is 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(F)c(NC(=O)c4csc5c(NC6CC6)ncnc45)c3)cc(C(F)(F)F)c2)c(C)n1.

What is the InChIKey of 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is ZLFHEOJIAATONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N7O2S/c1-14-11-40(15(2)36-14)20-8-16(7-17(9-20)29(31,32)33)27(41)38-19-5-6-22(30)23(10-19)39-28(42)21-12-43-25-24(21)34-13-35-26(25)37-18-3-4-18/h5-13,18H,3-4H2,1-2H3,(H,38,41)(H,39,42)(H,34,35,37).

What are the key properties of 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 609.61 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67360428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).