5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine

C26H28N8O5S2 — CID 118206965

About 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine

5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine (PubChem CID 118206965) has the molecular formula C26H28N8O5S2 and a molecular weight of 596.70 g/mol. Its IUPAC name is 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine
• PubChem CID: 118206965
• Molecular Formula: C26H28N8O5S2
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.16
• IUPAC Name: 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine
• SMILES: CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCCc1ccc(N(CS(C)(=O)=O)S(=O)O)cc1
• InChI: InChI=1S/C26H28N8O5S2/c1-17(2)32-23-11-24(34-25-20(14-31-34)10-19(12-27)13-30-25)29-15-22(23)26(35)28-9-8-18-4-6-21(7-5-18)33(40(36)37)16-41(3,38)39/h4-7,10-11,13-15,17H,8-9,16H2,1-3H3,(H,28,35)(H,29,32)(H,36,37)
• InChIKey: JOTIZBBWZHCMQA-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 183.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine?

The IUPAC name of 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine (CID 118206965) is 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine.

What is the SMILES notation for 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine?

The canonical SMILES for 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine is CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCCc1ccc(N(CS(C)(=O)=O)S(=O)O)cc1.

What is the InChIKey of 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine?

The InChIKey is JOTIZBBWZHCMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O5S2/c1-17(2)32-23-11-24(34-25-20(14-31-34)10-19(12-27)13-30-25)29-15-22(23)26(35)28-9-8-18-4-6-21(7-5-18)33(40(36)37)16-41(3,38)39/h4-7,10-11,13-15,17H,8-9,16H2,1-3H3,(H,28,35)(H,29,32)(H,36,37).

What are the key properties of 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine?

5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine has a molecular weight of 596.70 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-1-[5-[2-[4-[methylsulfonylmethyl(sulfino)amino]phenyl]ethylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 118206965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).