2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide

C24H23Cl3N6O2 — CID 135402979

About 2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide

2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (PubChem CID 135402979) has the molecular formula C24H23Cl3N6O2 and a molecular weight of 533.85 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
• PubChem CID: 135402979
• Molecular Formula: C24H23Cl3N6O2
• Molecular Weight: 533.85 g/mol
• Exact Mass: 532.09
• IUPAC Name: 2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
• SMILES: CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)CN(C)C)cc3)[nH]c(=O)c12
• InChI: InChI=1S/C24H23Cl3N6O2/c1-4-18-21-23(33(31-18)22-16(26)10-14(25)11-17(22)27)29-19(30-24(21)35)9-13-5-7-15(8-6-13)28-20(34)12-32(2)3/h5-8,10-11H,4,9,12H2,1-3H3,(H,28,34)(H,29,30,35)
• InChIKey: VIHFUMQTFMLUTL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.85
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (CID 135402979) is 2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)CN(C)C)cc3)[nH]c(=O)c12.

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

The InChIKey is VIHFUMQTFMLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N6O2/c1-4-18-21-23(33(31-18)22-16(26)10-14(25)11-17(22)27)29-19(30-24(21)35)9-13-5-7-15(8-6-13)28-20(34)12-32(2)3/h5-8,10-11H,4,9,12H2,1-3H3,(H,28,34)(H,29,30,35).

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

2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide has a molecular weight of 533.85 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 135402979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).