2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate

C28H25N8O3S2- — CID 134512901

About 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate

2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate (PubChem CID 134512901) has the molecular formula C28H25N8O3S2- and a molecular weight of 585.70 g/mol. Its IUPAC name is 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate.

Molecular Properties

• Compound Name: 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate
• PubChem CID: 134512901
• Molecular Formula: C28H25N8O3S2-
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.15
• IUPAC Name: 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate
• SMILES: Cc1csc(-c2ccc(Nc3cc(Nc4cccc(C#N)n4)nc4c3nc(C)n4C3CCCCO3)c(S(=O)[O-])c2)n1
• InChI: InChI=1S/C28H26N8O3S2/c1-16-15-40-28(30-16)18-9-10-20(22(12-18)41(37)38)33-21-13-24(34-23-7-5-6-19(14-29)32-23)35-27-26(21)31-17(2)36(27)25-8-3-4-11-39-25/h5-7,9-10,12-13,15,25H,3-4,8,11H2,1-2H3,(H,37,38)(H2,32,33,34,35)/p-1
• InChIKey: ZKJKQCGXKSVSQW-UHFFFAOYSA-M
• XLogP: 5.86
• TPSA: 153.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate?

The IUPAC name of 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate (CID 134512901) is 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate.

What is the SMILES notation for 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate?

The canonical SMILES for 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate is Cc1csc(-c2ccc(Nc3cc(Nc4cccc(C#N)n4)nc4c3nc(C)n4C3CCCCO3)c(S(=O)[O-])c2)n1.

What is the InChIKey of 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate?

The InChIKey is ZKJKQCGXKSVSQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26N8O3S2/c1-16-15-40-28(30-16)18-9-10-20(22(12-18)41(37)38)33-21-13-24(34-23-7-5-6-19(14-29)32-23)35-27-26(21)31-17(2)36(27)25-8-3-4-11-39-25/h5-7,9-10,12-13,15,25H,3-4,8,11H2,1-2H3,(H,37,38)(H2,32,33,34,35)/p-1.

What are the key properties of 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate?

2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate has a molecular weight of 585.70 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate is sourced from PubChem (CID 134512901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).