5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C22H22F3N5O4S — CID 118010843

About 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118010843) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118010843
• Molecular Formula: C22H22F3N5O4S
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.13
• IUPAC Name: 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1c(C(=O)N2CCNC(=O)C2)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C22H22F3N5O4S/c1-13-16-18(32)29(8-4-14-3-2-6-26-11-14)21(34)30(9-5-22(23,24)25)20(16)35-17(13)19(33)28-10-7-27-15(31)12-28/h2-3,6,11H,4-5,7-10,12H2,1H3,(H,27,31)
• InChIKey: GIQWXXWFZGYBOC-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 118010843) is 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(C(=O)N2CCNC(=O)C2)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F.

What is the InChIKey of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is GIQWXXWFZGYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4S/c1-13-16-18(32)29(8-4-14-3-2-6-26-11-14)21(34)30(9-5-22(23,24)25)20(16)35-17(13)19(33)28-10-7-27-15(31)12-28/h2-3,6,11H,4-5,7-10,12H2,1H3,(H,27,31).

What are the key properties of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 509.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118010843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).