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

C26H25ClF3N5O2S — CID 146445355

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

3-[[7-[5-chloro-3-methyl-2-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 146445355) has the molecular formula C26H25ClF3N5O2S and a molecular weight of 564.03 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-(piperazin-1-ylmethyl)phenyl]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-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 146445355
• Molecular Formula: C26H25ClF3N5O2S
• Molecular Weight: 564.03 g/mol
• Exact Mass: 563.14
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-(piperazin-1-ylmethyl)phenyl]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)c1CN1CCNCC1
• InChI: InChI=1S/C26H25ClF3N5O2S/c1-16-10-17(27)11-20(21(16)14-33-8-5-31-6-9-33)19-2-4-32-22-12-18(38-24(19)22)13-35-23(36)3-7-34(25(35)37)15-26(28,29)30/h2-4,7,10-12,31H,5-6,8-9,13-15H2,1H3
• InChIKey: OGXRKAJHNXCNKW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 72.16 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	564.03
LogP ≤ 5	4.26
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-(piperazin-1-ylmethyl)phenyl]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-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 146445355) is 3-[[7-[5-chloro-3-methyl-2-(piperazin-1-ylmethyl)phenyl]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-(piperazin-1-ylmethyl)phenyl]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-(piperazin-1-ylmethyl)phenyl]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)c1CN1CCNCC1.

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

The InChIKey is OGXRKAJHNXCNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O2S/c1-16-10-17(27)11-20(21(16)14-33-8-5-31-6-9-33)19-2-4-32-22-12-18(38-24(19)22)13-35-23(36)3-7-34(25(35)37)15-26(28,29)30/h2-4,7,10-12,31H,5-6,8-9,13-15H2,1H3.

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

3-[[7-[5-chloro-3-methyl-2-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 564.03 g/mol, XLogP of 4.26, 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-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 146445355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).