4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C27H25F3N6O2S — CID 53346387

About 4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 53346387) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 53346387
• Molecular Formula: C27H25F3N6O2S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCNc1cc(C(=O)Nc2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H25F3N6O2S/c1-3-31-19-9-15(8-16(10-19)27(28,29)30)25(37)35-18-5-4-14(2)21(11-18)36-26(38)20-12-39-23-22(20)32-13-33-24(23)34-17-6-7-17/h4-5,8-13,17,31H,3,6-7H2,1-2H3,(H,35,37)(H,36,38)(H,32,33,34)
• InChIKey: OWIBGJYYXRKJJP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 53346387) is 4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide is CCNc1cc(C(=O)Nc2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc(C(F)(F)F)c1.

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

The InChIKey is OWIBGJYYXRKJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c1-3-31-19-9-15(8-16(10-19)27(28,29)30)25(37)35-18-5-4-14(2)21(11-18)36-26(38)20-12-39-23-22(20)32-13-33-24(23)34-17-6-7-17/h4-5,8-13,17,31H,3,6-7H2,1-2H3,(H,35,37)(H,36,38)(H,32,33,34).

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

4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 6.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 53346387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).