N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide

C27H28N8O4S — CID 134455803

About N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide

N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide (PubChem CID 134455803) has the molecular formula C27H28N8O4S and a molecular weight of 560.64 g/mol. Its IUPAC name is N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide
• PubChem CID: 134455803
• Molecular Formula: C27H28N8O4S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.20
• IUPAC Name: N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide
• SMILES: Cc1nc2c(Nc3ccc(C=O)cc3N(C)S(C)(=O)=O)cc(Nc3cccc(C#N)n3)nc2n1C1CCCCO1
• InChI: InChI=1S/C27H28N8O4S/c1-17-29-26-21(31-20-11-10-18(16-36)13-22(20)34(2)40(3,37)38)14-24(32-23-8-6-7-19(15-28)30-23)33-27(26)35(17)25-9-4-5-12-39-25/h6-8,10-11,13-14,16,25H,4-5,9,12H2,1-3H3,(H2,30,31,32,33)
• InChIKey: PEIKLCYNVKKWFG-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 155.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide (CID 134455803) is N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide is Cc1nc2c(Nc3ccc(C=O)cc3N(C)S(C)(=O)=O)cc(Nc3cccc(C#N)n3)nc2n1C1CCCCO1.

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

The InChIKey is PEIKLCYNVKKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O4S/c1-17-29-26-21(31-20-11-10-18(16-36)13-22(20)34(2)40(3,37)38)14-24(32-23-8-6-7-19(15-28)30-23)33-27(26)35(17)25-9-4-5-12-39-25/h6-8,10-11,13-14,16,25H,4-5,9,12H2,1-3H3,(H2,30,31,32,33).

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

N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide has a molecular weight of 560.64 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-formylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).