7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one

C22H26ClN7O2S — CID 176901372

About 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one

7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one (PubChem CID 176901372) has the molecular formula C22H26ClN7O2S and a molecular weight of 488.02 g/mol. Its IUPAC name is 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one
• PubChem CID: 176901372
• Molecular Formula: C22H26ClN7O2S
• Molecular Weight: 488.02 g/mol
• Exact Mass: 487.16
• IUPAC Name: 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one
• SMILES: COc1cc2c(cc1-n1nc(NCCN3CCN(C)CC3)c3cnc(Cl)cc31)SCC(=O)N2
• InChI: InChI=1S/C22H26ClN7O2S/c1-28-5-7-29(8-6-28)4-3-24-22-14-12-25-20(23)11-16(14)30(27-22)17-10-19-15(9-18(17)32-2)26-21(31)13-33-19/h9-12H,3-8,13H2,1-2H3,(H,24,27)(H,26,31)
• InChIKey: RCKGMORWXSHENS-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.02
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one?

The IUPAC name of 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one (CID 176901372) is 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one.

What is the SMILES notation for 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one?

The canonical SMILES for 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one is COc1cc2c(cc1-n1nc(NCCN3CCN(C)CC3)c3cnc(Cl)cc31)SCC(=O)N2.

What is the InChIKey of 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one?

The InChIKey is RCKGMORWXSHENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2S/c1-28-5-7-29(8-6-28)4-3-24-22-14-12-25-20(23)11-16(14)30(27-22)17-10-19-15(9-18(17)32-2)26-21(31)13-33-19/h9-12H,3-8,13H2,1-2H3,(H,24,27)(H,26,31).

What are the key properties of 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one?

7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one has a molecular weight of 488.02 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-chloro-3-[2-(4-methylpiperazin-1-yl)ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 176901372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).