5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C26H29N7O3S — CID 134456262

About 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456262) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 134456262
• Molecular Formula: C26H29N7O3S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.21
• IUPAC Name: 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: Cc1nc2c(Nc3ccccc3S(C)(=O)=O)cc(Nc3cc4c(nn3)CCC4)nc2n1C1CCCCO1
• InChI: InChI=1S/C26H29N7O3S/c1-16-27-25-20(28-19-9-3-4-11-21(19)37(2,34)35)15-22(29-23-14-17-8-7-10-18(17)31-32-23)30-26(25)33(16)24-12-5-6-13-36-24/h3-4,9,11,14-15,24H,5-8,10,12-13H2,1-2H3,(H2,28,29,30,32)
• InChIKey: KAIADUIEHNGOAW-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The IUPAC name of 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456262) is 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

What is the SMILES notation for 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The canonical SMILES for 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is Cc1nc2c(Nc3ccccc3S(C)(=O)=O)cc(Nc3cc4c(nn3)CCC4)nc2n1C1CCCCO1.

What is the InChIKey of 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The InChIKey is KAIADUIEHNGOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-16-27-25-20(28-19-9-3-4-11-21(19)37(2,34)35)15-22(29-23-14-17-8-7-10-18(17)31-32-23)30-26(25)33(16)24-12-5-6-13-36-24/h3-4,9,11,14-15,24H,5-8,10,12-13H2,1-2H3,(H2,28,29,30,32).

What are the key properties of 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 519.63 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).