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

C27H32F2N8O3S — CID 134455756

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

N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 134455756) has the molecular formula C27H32F2N8O3S and a molecular weight of 586.67 g/mol. Its IUPAC name is N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide
• PubChem CID: 134455756
• Molecular Formula: C27H32F2N8O3S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.23
• IUPAC Name: N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-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(F)F)n3C2CCCCO2)c(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C27H32F2N8O3S/c1-15-9-10-18(20(12-15)36(4)41(5,38)39)32-19-13-21(33-22-14-30-16(2)17(3)31-22)34-26-24(19)35-27(25(28)29)37(26)23-8-6-7-11-40-23/h9-10,12-14,23,25H,6-8,11H2,1-5H3,(H2,31,32,33,34)
• InChIKey: ZPIDBCQWUWDVEG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide (CID 134455756) is N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-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(F)F)n3C2CCCCO2)c(N(C)S(C)(=O)=O)c1.

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

The InChIKey is ZPIDBCQWUWDVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O3S/c1-15-9-10-18(20(12-15)36(4)41(5,38)39)32-19-13-21(33-22-14-30-16(2)17(3)31-22)34-26-24(19)35-27(25(28)29)37(26)23-8-6-7-11-40-23/h9-10,12-14,23,25H,6-8,11H2,1-5H3,(H2,31,32,33,34).

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

N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 586.67 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).