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

C23H21Cl3N6O4S — CID 135754652

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

1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea (PubChem CID 135754652) has the molecular formula C23H21Cl3N6O4S and a molecular weight of 583.89 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea
• PubChem CID: 135754652
• Molecular Formula: C23H21Cl3N6O4S
• Molecular Weight: 583.89 g/mol
• Exact Mass: 582.04
• IUPAC Name: 1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea
• SMILES: CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)NS(C)(=O)=O)cc3)[nH]c(=O)c12
• InChI: InChI=1S/C23H21Cl3N6O4S/c1-11(2)19-18-21(32(30-19)20-15(25)9-13(24)10-16(20)26)28-17(29-22(18)33)8-12-4-6-14(7-5-12)27-23(34)31-37(3,35)36/h4-7,9-11H,8H2,1-3H3,(H2,27,31,34)(H,28,29,33)
• InChIKey: GQITXLVCJPHUMV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.89
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea (CID 135754652) is 1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea.

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

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

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

The InChIKey is GQITXLVCJPHUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N6O4S/c1-11(2)19-18-21(32(30-19)20-15(25)9-13(24)10-16(20)26)28-17(29-22(18)33)8-12-4-6-14(7-5-12)27-23(34)31-37(3,35)36/h4-7,9-11H,8H2,1-3H3,(H2,27,31,34)(H,28,29,33).

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

1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea has a molecular weight of 583.89 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea is sourced from PubChem (CID 135754652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).