4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide

C20H18Cl2FN7O3S — CID 142363273

About 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide

4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide (PubChem CID 142363273) has the molecular formula C20H18Cl2FN7O3S and a molecular weight of 526.38 g/mol. Its IUPAC name is 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide
• PubChem CID: 142363273
• Molecular Formula: C20H18Cl2FN7O3S
• Molecular Weight: 526.38 g/mol
• Exact Mass: 525.06
• IUPAC Name: 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide
• SMILES: CN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3ccc(F)c(N)c3)[nH]c(=O)c12
• InChI: InChI=1S/C20H18Cl2FN7O3S/c1-29(2)19-16-18(26-15(27-20(16)31)6-9-3-4-13(23)14(24)5-9)30(28-19)17-11(21)7-10(8-12(17)22)34(25,32)33/h3-5,7-8H,6,24H2,1-2H3,(H2,25,32,33)(H,26,27,31)
• InChIKey: QRVBAOKCEQGMFS-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 152.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide?

The IUPAC name of 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide (CID 142363273) is 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide.

What is the SMILES notation for 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide?

The canonical SMILES for 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide is CN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3ccc(F)c(N)c3)[nH]c(=O)c12.

What is the InChIKey of 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide?

The InChIKey is QRVBAOKCEQGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN7O3S/c1-29(2)19-16-18(26-15(27-20(16)31)6-9-3-4-13(23)14(24)5-9)30(28-19)17-11(21)7-10(8-12(17)22)34(25,32)33/h3-5,7-8H,6,24H2,1-2H3,(H2,25,32,33)(H,26,27,31).

What are the key properties of 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide?

4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide has a molecular weight of 526.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 142363273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).