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

C30H37N7O4S — CID 134456748

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

5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456748) has the molecular formula C30H37N7O4S and a molecular weight of 591.74 g/mol. Its IUPAC name is 5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 134456748
• Molecular Formula: C30H37N7O4S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.26
• IUPAC Name: 5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: Cc1cc(Nc2cc(Nc3ccc(C4CCCCO4)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc(C)n1
• InChI: InChI=1S/C30H37N7O4S/c1-18-15-26(32-19(2)31-18)35-27-17-23(29-30(36-27)37(20(3)33-29)28-10-6-8-14-41-28)34-22-12-11-21(16-25(22)42(4,38)39)24-9-5-7-13-40-24/h11-12,15-17,24,28H,5-10,13-14H2,1-4H3,(H2,31,32,34,35,36)
• InChIKey: LJXBKCKLACEMCF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456748) is 5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

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

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

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

The InChIKey is LJXBKCKLACEMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4S/c1-18-15-26(32-19(2)31-18)35-27-17-23(29-30(36-27)37(20(3)33-29)28-10-6-8-14-41-28)34-22-12-11-21(16-25(22)42(4,38)39)24-9-5-7-13-40-24/h11-12,15-17,24,28H,5-10,13-14H2,1-4H3,(H2,31,32,34,35,36).

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

5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 591.74 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).