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

C26H32N8O3S — CID 134455628

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

N-[2-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134455628) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[2-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134455628
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: N-[2-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: Cc1cc(Nc2cc(Nc3ccccc3N(C)S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc(C)n1
• InChI: InChI=1S/C26H32N8O3S/c1-16-14-22(28-17(2)27-16)31-23-15-20(30-19-10-6-7-11-21(19)33(4)38(5,35)36)25-26(32-23)34(18(3)29-25)24-12-8-9-13-37-24/h6-7,10-11,14-15,24H,8-9,12-13H2,1-5H3,(H2,27,28,30,31,32)
• InChIKey: MHGRJYUWNHCZJP-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134455628) is N-[2-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is Cc1cc(Nc2cc(Nc3ccccc3N(C)S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc(C)n1.

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

The InChIKey is MHGRJYUWNHCZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-16-14-22(28-17(2)27-16)31-23-15-20(30-19-10-6-7-11-21(19)33(4)38(5,35)36)25-26(32-23)34(18(3)29-25)24-12-8-9-13-37-24/h6-7,10-11,14-15,24H,8-9,12-13H2,1-5H3,(H2,27,28,30,31,32).

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

N-[2-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 536.66 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).