5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C23H18F3N5O3S — CID 5082298

About 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5082298) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 5082298
• Molecular Formula: C23H18F3N5O3S
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.11
• IUPAC Name: 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12
• InChI: InChI=1S/C23H18F3N5O3S/c1-13-18-21(35-19(13)20(33)28-10-14-4-3-7-27-9-14)29-12-31(22(18)34)11-17(32)30-16-6-2-5-15(8-16)23(24,25)26/h2-9,12H,10-11H2,1H3,(H,28,33)(H,30,32)
• InChIKey: NNMWWALMGNAAFP-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 5082298) is 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12.

What is the InChIKey of 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is NNMWWALMGNAAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3S/c1-13-18-21(35-19(13)20(33)28-10-14-4-3-7-27-9-14)29-12-31(22(18)34)11-17(32)30-16-6-2-5-15(8-16)23(24,25)26/h2-9,12H,10-11H2,1H3,(H,28,33)(H,30,32).

What are the key properties of 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 501.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5082298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).