3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C26H24ClF3N4O3S — CID 138609772

About 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609772) has the molecular formula C26H24ClF3N4O3S and a molecular weight of 565.02 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138609772
• Molecular Formula: C26H24ClF3N4O3S
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.12
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1OC1(C)CCNC1
• InChI: InChI=1S/C26H24ClF3N4O3S/c1-15-9-16(27)10-19(22(15)37-25(2)5-7-31-13-25)18-3-6-32-20-11-17(38-23(18)20)12-34-21(35)4-8-33(24(34)36)14-26(28,29)30/h3-4,6,8-11,31H,5,7,12-14H2,1-2H3
• InChIKey: LMOGYBAIIRETKK-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609772) is 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1OC1(C)CCNC1.

What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is LMOGYBAIIRETKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3S/c1-15-9-16(27)10-19(22(15)37-25(2)5-7-31-13-25)18-3-6-32-20-11-17(38-23(18)20)12-34-21(35)4-8-33(24(34)36)14-26(28,29)30/h3-4,6,8-11,31H,5,7,12-14H2,1-2H3.

What are the key properties of 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 565.02 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-3-methyl-2-(3-methylpyrrolidin-3-yl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).