N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C24H22F3N5O4S — CID 3660905

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 3660905) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
• PubChem CID: 3660905
• Molecular Formula: C24H22F3N5O4S
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.13
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1OC
• InChI: InChI=1S/C24H22F3N5O4S/c1-35-18-7-6-14(10-19(18)36-2)8-9-28-20(33)13-37-23-30-21-17(12-29-31-21)22(34)32(23)16-5-3-4-15(11-16)24(25,26)27/h3-7,10-12H,8-9,13H2,1-2H3,(H,28,33)(H,29,31)
• InChIKey: OWJKUFIJSXFEEG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 3660905) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The InChIKey is OWJKUFIJSXFEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/c1-35-18-7-6-14(10-19(18)36-2)8-9-28-20(33)13-37-23-30-21-17(12-29-31-21)22(34)32(23)16-5-3-4-15(11-16)24(25,26)27/h3-7,10-12H,8-9,13H2,1-2H3,(H,28,33)(H,29,31).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 533.53 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3660905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).