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

C27H34N8O3S — CID 134512921

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

N-[2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 134512921) has the molecular formula C27H34N8O3S and a molecular weight of 550.69 g/mol. Its IUPAC name is N-[2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide
• PubChem CID: 134512921
• Molecular Formula: C27H34N8O3S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.25
• IUPAC Name: N-[2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide
• SMILES: Cc1ccc(Nc2cc(Nc3cnc(C)c(C)n3)nc3c2nc(C)n3C2CCCCO2)c(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C27H34N8O3S/c1-16-10-11-20(22(13-16)34(5)39(6,36)37)31-21-14-23(32-24-15-28-17(2)18(3)29-24)33-27-26(21)30-19(4)35(27)25-9-7-8-12-38-25/h10-11,13-15,25H,7-9,12H2,1-6H3,(H2,29,31,32,33)
• InChIKey: YPKKKGUTHIRZPN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide (CID 134512921) is N-[2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide is Cc1ccc(Nc2cc(Nc3cnc(C)c(C)n3)nc3c2nc(C)n3C2CCCCO2)c(N(C)S(C)(=O)=O)c1.

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

The InChIKey is YPKKKGUTHIRZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3S/c1-16-10-11-20(22(13-16)34(5)39(6,36)37)31-21-14-23(32-24-15-28-17(2)18(3)29-24)33-27-26(21)30-19(4)35(27)25-9-7-8-12-38-25/h10-11,13-15,25H,7-9,12H2,1-6H3,(H2,29,31,32,33).

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

N-[2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 550.69 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134512921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).