N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide

C32H31F3N8O2S — CID 53345095

About N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 53345095) has the molecular formula C32H31F3N8O2S and a molecular weight of 648.72 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 53345095
• Molecular Formula: C32H31F3N8O2S
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.22
• IUPAC Name: N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4csc5c(NC6CCN(C)CC6)ncnc45)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C32H31F3N8O2S/c1-18-4-5-23(40-30(44)20-10-21(32(33,34)35)12-24(11-20)43-14-19(2)38-17-43)13-26(18)41-31(45)25-15-46-28-27(25)36-16-37-29(28)39-22-6-8-42(3)9-7-22/h4-5,10-17,22H,6-9H2,1-3H3,(H,40,44)(H,41,45)(H,36,37,39)
• InChIKey: CWYPIAYOMYHPOF-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 117.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 53345095) is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4csc5c(NC6CCN(C)CC6)ncnc45)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is CWYPIAYOMYHPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2S/c1-18-4-5-23(40-30(44)20-10-21(32(33,34)35)12-24(11-20)43-14-19(2)38-17-43)13-26(18)41-31(45)25-15-46-28-27(25)36-16-37-29(28)39-22-6-8-42(3)9-7-22/h4-5,10-17,22H,6-9H2,1-3H3,(H,40,44)(H,41,45)(H,36,37,39).

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

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 648.72 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-[(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 53345095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).