2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C30H35F2N7O4S — CID 134456072

About 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456072) has the molecular formula C30H35F2N7O4S and a molecular weight of 627.72 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 134456072
• Molecular Formula: C30H35F2N7O4S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.24
• IUPAC Name: 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: Cc1cc(Nc2cc(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1
• InChI: InChI=1S/C30H35F2N7O4S/c1-17-14-24(34-18(2)33-17)36-25-16-21(27-29(37-25)39(30(38-27)28(31)32)26-9-5-7-13-43-26)35-20-11-10-19(15-23(20)44(3,40)41)22-8-4-6-12-42-22/h10-11,14-16,22,26,28H,4-9,12-13H2,1-3H3,(H2,33,34,35,36,37)/t22-,26?/m1/s1
• InChIKey: CVYRIFPWSHCKLV-FPSALIRRSA-N
• XLogP: 6.61
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The IUPAC name of 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456072) is 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

What is the SMILES notation for 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The canonical SMILES for 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is Cc1cc(Nc2cc(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1.

What is the InChIKey of 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The InChIKey is CVYRIFPWSHCKLV-FPSALIRRSA-N. The full InChI is InChI=1S/C30H35F2N7O4S/c1-17-14-24(34-18(2)33-17)36-25-16-21(27-29(37-25)39(30(38-27)28(31)32)26-9-5-7-13-43-26)35-20-11-10-19(15-23(20)44(3,40)41)22-8-4-6-12-42-22/h10-11,14-16,22,26,28H,4-9,12-13H2,1-3H3,(H2,33,34,35,36,37)/t22-,26?/m1/s1.

What are the key properties of 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 627.72 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).