2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide

C23H25Cl2N7O3S2 — CID 58861825

About 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide

2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide (PubChem CID 58861825) has the molecular formula C23H25Cl2N7O3S2 and a molecular weight of 582.54 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide
• PubChem CID: 58861825
• Molecular Formula: C23H25Cl2N7O3S2
• Molecular Weight: 582.54 g/mol
• Exact Mass: 581.08
• IUPAC Name: 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide
• SMILES: Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cc(Cl)sc1Cl
• InChI: InChI=1S/C23H25Cl2N7O3S2/c1-14-11-15(3-4-17(14)30-37(33,34)18-12-19(24)36-21(18)25)20-16-13-27-23(28-22(16)31(2)29-20)26-5-6-32-7-9-35-10-8-32/h3-4,11-13,30H,5-10H2,1-2H3,(H,26,27,28)
• InChIKey: NVLNFPSDDFXNCO-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.54
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide?

The IUPAC name of 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide (CID 58861825) is 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide.

What is the SMILES notation for 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide?

The canonical SMILES for 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide is Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cc(Cl)sc1Cl.

What is the InChIKey of 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide?

The InChIKey is NVLNFPSDDFXNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N7O3S2/c1-14-11-15(3-4-17(14)30-37(33,34)18-12-19(24)36-21(18)25)20-16-13-27-23(28-22(16)31(2)29-20)26-5-6-32-7-9-35-10-8-32/h3-4,11-13,30H,5-10H2,1-2H3,(H,26,27,28).

What are the key properties of 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide?

2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide has a molecular weight of 582.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 58861825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).