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

C26H22Cl3N7O2 — CID 135528525

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

2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (PubChem CID 135528525) has the molecular formula C26H22Cl3N7O2 and a molecular weight of 570.87 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
• PubChem CID: 135528525
• Molecular Formula: C26H22Cl3N7O2
• Molecular Weight: 570.87 g/mol
• Exact Mass: 569.09
• IUPAC Name: 2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
• SMILES: CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)Cn4ccnc4)cc3)[nH]c(=O)c12
• InChI: InChI=1S/C26H22Cl3N7O2/c1-14(2)23-22-25(36(34-23)24-18(28)10-16(27)11-19(24)29)32-20(33-26(22)38)9-15-3-5-17(6-4-15)31-21(37)12-35-8-7-30-13-35/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,31,37)(H,32,33,38)
• InChIKey: JYCJHWFNNNEPRS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.87
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (CID 135528525) is 2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide.

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

The canonical SMILES for 2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide is CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)Cn4ccnc4)cc3)[nH]c(=O)c12.

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

The InChIKey is JYCJHWFNNNEPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N7O2/c1-14(2)23-22-25(36(34-23)24-18(28)10-16(27)11-19(24)29)32-20(33-26(22)38)9-15-3-5-17(6-4-15)31-21(37)12-35-8-7-30-13-35/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,31,37)(H,32,33,38).

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

2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide has a molecular weight of 570.87 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 135528525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).