N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide

C24H29ClN8O3S — CID 134456401

About N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide

N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide (PubChem CID 134456401) has the molecular formula C24H29ClN8O3S and a molecular weight of 545.07 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134456401
• Molecular Formula: C24H29ClN8O3S
• Molecular Weight: 545.07 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide
• SMILES: Cc1nc(-c2ccc(Nc3cc(Cl)nc4c3nc(C)n4C3CCCCO3)c(N(C)S(C)(=O)=O)c2)n(C)n1
• InChI: InChI=1S/C24H29ClN8O3S/c1-14-26-23(31(3)30-14)16-9-10-17(19(12-16)32(4)37(5,34)35)28-18-13-20(25)29-24-22(18)27-15(2)33(24)21-8-6-7-11-36-21/h9-10,12-13,21H,6-8,11H2,1-5H3,(H,28,29)
• InChIKey: ZAIIUDOYDDEDDG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.07
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide (CID 134456401) is N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide is Cc1nc(-c2ccc(Nc3cc(Cl)nc4c3nc(C)n4C3CCCCO3)c(N(C)S(C)(=O)=O)c2)n(C)n1.

What is the InChIKey of N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide?

The InChIKey is ZAIIUDOYDDEDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O3S/c1-14-26-23(31(3)30-14)16-9-10-17(19(12-16)32(4)37(5,34)35)28-18-13-20(25)29-24-22(18)27-15(2)33(24)21-8-6-7-11-36-21/h9-10,12-13,21H,6-8,11H2,1-5H3,(H,28,29).

What are the key properties of N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide?

N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 545.07 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134456401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).