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

C27H24F3N7OS — CID 67377493

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

4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67377493) has the molecular formula C27H24F3N7OS and a molecular weight of 551.60 g/mol. Its IUPAC name is 4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67377493
• Molecular Formula: C27H24F3N7OS
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.17
• IUPAC Name: 4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: CNc1ncnc2c(C(=O)Nc3cc(NCc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)csc12
• InChI: InChI=1S/C27H24F3N7OS/c1-15-4-5-19(9-22(15)36-26(38)21-12-39-24-23(21)33-13-34-25(24)31-3)32-10-17-6-18(27(28,29)30)8-20(7-17)37-11-16(2)35-14-37/h4-9,11-14,32H,10H2,1-3H3,(H,36,38)(H,31,33,34)
• InChIKey: KFGQSQNODDHPTI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 67377493) is 4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is CNc1ncnc2c(C(=O)Nc3cc(NCc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)csc12.

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

The InChIKey is KFGQSQNODDHPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7OS/c1-15-4-5-19(9-22(15)36-26(38)21-12-39-24-23(21)33-13-34-25(24)31-3)32-10-17-6-18(27(28,29)30)8-20(7-17)37-11-16(2)35-14-37/h4-9,11-14,32H,10H2,1-3H3,(H,36,38)(H,31,33,34).

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

4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67377493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).