4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C25H20FN7O4S2 — CID 71609382

About 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71609382) has the molecular formula C25H20FN7O4S2 and a molecular weight of 565.61 g/mol. Its IUPAC name is 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 71609382
• Molecular Formula: C25H20FN7O4S2
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.10
• IUPAC Name: 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(NC(=O)c2[nH]c(S(C)(=O)=O)nc2-c2ccc(F)cc2)cc1NC(=O)c1csc2c(N)ncnc12
• InChI: InChI=1S/C25H20FN7O4S2/c1-12-3-8-15(9-17(12)31-23(34)16-10-38-21-19(16)28-11-29-22(21)27)30-24(35)20-18(13-4-6-14(26)7-5-13)32-25(33-20)39(2,36)37/h3-11H,1-2H3,(H,30,35)(H,31,34)(H,32,33)(H2,27,28,29)
• InChIKey: LWMTXUZBSRTPEE-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 172.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 71609382) is 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(NC(=O)c2[nH]c(S(C)(=O)=O)nc2-c2ccc(F)cc2)cc1NC(=O)c1csc2c(N)ncnc12.

What is the InChIKey of 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is LWMTXUZBSRTPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O4S2/c1-12-3-8-15(9-17(12)31-23(34)16-10-38-21-19(16)28-11-29-22(21)27)30-24(35)20-18(13-4-6-14(26)7-5-13)32-25(33-20)39(2,36)37/h3-11H,1-2H3,(H,30,35)(H,31,34)(H,32,33)(H2,27,28,29).

What are the key properties of 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71609382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).