[5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate

C21H21N8O4S- — CID 166484858

About [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate

[5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate (PubChem CID 166484858) has the molecular formula C21H21N8O4S- and a molecular weight of 481.52 g/mol. Its IUPAC name is [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate.

Molecular Properties

• Compound Name: [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate
• PubChem CID: 166484858
• Molecular Formula: C21H21N8O4S-
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.14
• IUPAC Name: [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate
• SMILES: CNc1ccc(Nc2nc(OC)c(-c3cncc4c3ncn4C)nc2C(N)=O)cc1CS(=O)[O-]
• InChI: InChI=1S/C21H22N8O4S/c1-23-14-5-4-12(6-11(14)9-34(31)32)26-20-18(19(22)30)27-17(21(28-20)33-3)13-7-24-8-15-16(13)25-10-29(15)2/h4-8,10,23H,9H2,1-3H3,(H2,22,30)(H,26,28)(H,31,32)/p-1
• InChIKey: DCTVTCAQSGKJHJ-UHFFFAOYSA-M
• XLogP: 1.70
• TPSA: 173.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate?

The IUPAC name of [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate (CID 166484858) is [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate.

What is the SMILES notation for [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate?

The canonical SMILES for [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate is CNc1ccc(Nc2nc(OC)c(-c3cncc4c3ncn4C)nc2C(N)=O)cc1CS(=O)[O-].

What is the InChIKey of [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate?

The InChIKey is DCTVTCAQSGKJHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N8O4S/c1-23-14-5-4-12(6-11(14)9-34(31)32)26-20-18(19(22)30)27-17(21(28-20)33-3)13-7-24-8-15-16(13)25-10-29(15)2/h4-8,10,23H,9H2,1-3H3,(H2,22,30)(H,26,28)(H,31,32)/p-1.

What are the key properties of [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate?

[5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate has a molecular weight of 481.52 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate is sourced from PubChem (CID 166484858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).