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

C24H28Cl2N8O2S2 — CID 10232288

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

2,5-dichloro-N-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide (PubChem CID 10232288) has the molecular formula C24H28Cl2N8O2S2 and a molecular weight of 595.58 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide
• PubChem CID: 10232288
• Molecular Formula: C24H28Cl2N8O2S2
• Molecular Weight: 595.58 g/mol
• Exact Mass: 594.12
• IUPAC Name: 2,5-dichloro-N-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide
• SMILES: CN1CCN(CCCNc2ncc3c(-c4ccc(NS(=O)(=O)c5cc(Cl)sc5Cl)cc4)nn(C)c3n2)CC1
• InChI: InChI=1S/C24H28Cl2N8O2S2/c1-32-10-12-34(13-11-32)9-3-8-27-24-28-15-18-21(30-33(2)23(18)29-24)16-4-6-17(7-5-16)31-38(35,36)19-14-20(25)37-22(19)26/h4-7,14-15,31H,3,8-13H2,1-2H3,(H,27,28,29)
• InChIKey: FSMXUUXSLBDWKG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide (CID 10232288) is 2,5-dichloro-N-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide.

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

The canonical SMILES for 2,5-dichloro-N-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide is CN1CCN(CCCNc2ncc3c(-c4ccc(NS(=O)(=O)c5cc(Cl)sc5Cl)cc4)nn(C)c3n2)CC1.

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

The InChIKey is FSMXUUXSLBDWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N8O2S2/c1-32-10-12-34(13-11-32)9-3-8-27-24-28-15-18-21(30-33(2)23(18)29-24)16-4-6-17(7-5-16)31-38(35,36)19-14-20(25)37-22(19)26/h4-7,14-15,31H,3,8-13H2,1-2H3,(H,27,28,29).

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

2,5-dichloro-N-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide has a molecular weight of 595.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 10232288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).