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

C22H19Cl3N6O2 — CID 135402978

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

2-amino-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (PubChem CID 135402978) has the molecular formula C22H19Cl3N6O2 and a molecular weight of 505.79 g/mol. Its IUPAC name is 2-amino-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-amino-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
• PubChem CID: 135402978
• Molecular Formula: C22H19Cl3N6O2
• Molecular Weight: 505.79 g/mol
• Exact Mass: 504.06
• IUPAC Name: 2-amino-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)cc3)[nH]c(=O)c12
• InChI: InChI=1S/C22H19Cl3N6O2/c1-2-16-19-21(31(30-16)20-14(24)8-12(23)9-15(20)25)28-17(29-22(19)33)7-11-3-5-13(6-4-11)27-18(32)10-26/h3-6,8-9H,2,7,10,26H2,1H3,(H,27,32)(H,28,29,33)
• InChIKey: PYEYLKGWDVDOAS-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 118.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.79
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-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-amino-N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (CID 135402978) is 2-amino-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-amino-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-amino-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)cc3)[nH]c(=O)c12.

What is the InChIKey of 2-amino-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 PYEYLKGWDVDOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N6O2/c1-2-16-19-21(31(30-16)20-14(24)8-12(23)9-15(20)25)28-17(29-22(19)33)7-11-3-5-13(6-4-11)27-18(32)10-26/h3-6,8-9H,2,7,10,26H2,1H3,(H,27,32)(H,28,29,33).

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

2-amino-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 505.79 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-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 135402978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).