2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C29H31F2N9O2 — CID 134456584

About 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456584) has the molecular formula C29H31F2N9O2 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 134456584
• Molecular Formula: C29H31F2N9O2
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.26
• IUPAC Name: 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: COc1cc(-c2cncn2C)ccc1Nc1cc(Nc2cnc(C)c(C)n2)nc2c1nc(C(F)F)n2C1CCCCO1
• InChI: InChI=1S/C29H31F2N9O2/c1-16-17(2)34-24(14-33-16)36-23-12-20(35-19-9-8-18(11-22(19)41-4)21-13-32-15-39(21)3)26-28(37-23)40(29(38-26)27(30)31)25-7-5-6-10-42-25/h8-9,11-15,25,27H,5-7,10H2,1-4H3,(H2,34,35,36,37)
• InChIKey: DIXYNJHGTDYBGE-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 116.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456584) is 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

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

The canonical SMILES for 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is COc1cc(-c2cncn2C)ccc1Nc1cc(Nc2cnc(C)c(C)n2)nc2c1nc(C(F)F)n2C1CCCCO1.

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

The InChIKey is DIXYNJHGTDYBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N9O2/c1-16-17(2)34-24(14-33-16)36-23-12-20(35-19-9-8-18(11-22(19)41-4)21-13-32-15-39(21)3)26-28(37-23)40(29(38-26)27(30)31)25-7-5-6-10-42-25/h8-9,11-15,25,27H,5-7,10H2,1-4H3,(H2,34,35,36,37).

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

2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 575.62 g/mol, XLogP of 6.37, 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-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).