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

C26H23ClF3N5O3S — CID 146445312

About 3-[[7-[5-chloro-3-methyl-2-[(3-oxopiperazin-1-yl)methyl]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-[(3-oxopiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 146445312) has the molecular formula C26H23ClF3N5O3S and a molecular weight of 578.02 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3-oxopiperazin-1-yl)methyl]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-[(3-oxopiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 146445312
• Molecular Formula: C26H23ClF3N5O3S
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.12
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-[(3-oxopiperazin-1-yl)methyl]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)c1CN1CCNC(=O)C1
• InChI: InChI=1S/C26H23ClF3N5O3S/c1-15-8-16(27)9-19(20(15)12-33-7-5-32-22(36)13-33)18-2-4-31-21-10-17(39-24(18)21)11-35-23(37)3-6-34(25(35)38)14-26(28,29)30/h2-4,6,8-10H,5,7,11-14H2,1H3,(H,32,36)
• InChIKey: XSTKVTBROXMUEH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	3.79
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-oxopiperazin-1-yl)methyl]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-[(3-oxopiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 146445312) is 3-[[7-[5-chloro-3-methyl-2-[(3-oxopiperazin-1-yl)methyl]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-[(3-oxopiperazin-1-yl)methyl]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-[(3-oxopiperazin-1-yl)methyl]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)c1CN1CCNC(=O)C1.

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

The InChIKey is XSTKVTBROXMUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O3S/c1-15-8-16(27)9-19(20(15)12-33-7-5-32-22(36)13-33)18-2-4-31-21-10-17(39-24(18)21)11-35-23(37)3-6-34(25(35)38)14-26(28,29)30/h2-4,6,8-10H,5,7,11-14H2,1H3,(H,32,36).

What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3-oxopiperazin-1-yl)methyl]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-[(3-oxopiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 578.02 g/mol, XLogP of 3.79, 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-oxopiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 146445312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).