6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one

C23H21F3N8OS — CID 151427375

About 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one

6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one (PubChem CID 151427375) has the molecular formula C23H21F3N8OS and a molecular weight of 514.54 g/mol. Its IUPAC name is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one
• PubChem CID: 151427375
• Molecular Formula: C23H21F3N8OS
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.15
• IUPAC Name: 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one
• SMILES: CC(c1ccnc(C(F)(F)F)n1)N1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)sc2C1(C)C
• InChI: InChI=1S/C23H21F3N8OS/c1-12(14-5-8-27-20(30-14)23(24,25)26)34-19(35)13-11-16(36-18(13)22(34,2)3)15-6-9-28-21(31-15)32-17-7-10-29-33(17)4/h5-12H,1-4H3,(H,28,31,32)
• InChIKey: PBUJCWBWLXLELB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one?

The IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one (CID 151427375) is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one.

What is the SMILES notation for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one?

The canonical SMILES for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one is CC(c1ccnc(C(F)(F)F)n1)N1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)sc2C1(C)C.

What is the InChIKey of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one?

The InChIKey is PBUJCWBWLXLELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8OS/c1-12(14-5-8-27-20(30-14)23(24,25)26)34-19(35)13-11-16(36-18(13)22(34,2)3)15-6-9-28-21(31-15)32-17-7-10-29-33(17)4/h5-12H,1-4H3,(H,28,31,32).

What are the key properties of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one?

6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one has a molecular weight of 514.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[1-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 151427375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).