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

C27H31F2N7O3S — CID 140871627

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

N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 140871627) has the molecular formula C27H31F2N7O3S and a molecular weight of 571.65 g/mol. Its IUPAC name is N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 140871627
• Molecular Formula: C27H31F2N7O3S
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.22
• IUPAC Name: N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: Cc1cc(Cc2cc(Nc3ccccc3N(C)S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1
• InChI: InChI=1S/C27H31F2N7O3S/c1-16-13-18(31-17(2)30-16)14-19-15-21(33-20-9-5-6-10-22(20)35(3)40(4,37)38)24-26(32-19)36(27(34-24)25(28)29)23-11-7-8-12-39-23/h5-6,9-10,13,15,23,25H,7-8,11-12,14H2,1-4H3,(H,32,33)
• InChIKey: VSAAWCXXMCTYBK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 140871627) is N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is Cc1cc(Cc2cc(Nc3ccccc3N(C)S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1.

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

The InChIKey is VSAAWCXXMCTYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O3S/c1-16-13-18(31-17(2)30-16)14-19-15-21(33-20-9-5-6-10-22(20)35(3)40(4,37)38)24-26(32-19)36(27(34-24)25(28)29)23-11-7-8-12-39-23/h5-6,9-10,13,15,23,25H,7-8,11-12,14H2,1-4H3,(H,32,33).

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

N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 571.65 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 140871627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).