3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

C25H21Cl2N7O3S — CID 137285680

About 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 137285680) has the molecular formula C25H21Cl2N7O3S and a molecular weight of 570.46 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
• PubChem CID: 137285680
• Molecular Formula: C25H21Cl2N7O3S
• Molecular Weight: 570.46 g/mol
• Exact Mass: 569.08
• IUPAC Name: 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
• SMILES: CN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3ccc(-c4cccnc4)cc3)[nH]c(=O)c12
• InChI: InChI=1S/C25H21Cl2N7O3S/c1-33(2)24-21-23(34(32-24)22-18(26)11-17(12-19(22)27)38(28,36)37)30-20(31-25(21)35)10-14-5-7-15(8-6-14)16-4-3-9-29-13-16/h3-9,11-13H,10H2,1-2H3,(H2,28,36,37)(H,30,31,35)
• InChIKey: WADCACVBKUXBFK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 139.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?

The IUPAC name of 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 137285680) is 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?

The canonical SMILES for 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is CN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3ccc(-c4cccnc4)cc3)[nH]c(=O)c12.

What is the InChIKey of 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?

The InChIKey is WADCACVBKUXBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N7O3S/c1-33(2)24-21-23(34(32-24)22-18(26)11-17(12-19(22)27)38(28,36)37)30-20(31-25(21)35)10-14-5-7-15(8-6-14)16-4-3-9-29-13-16/h3-9,11-13H,10H2,1-2H3,(H2,28,36,37)(H,30,31,35).

What are the key properties of 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?

3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 570.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[3-(dimethylamino)-4-oxo-6-[(4-pyridin-3-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 137285680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).