3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine

C24H21ClN8O — CID 70901941

About 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine

3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine (PubChem CID 70901941) has the molecular formula C24H21ClN8O and a molecular weight of 472.94 g/mol. Its IUPAC name is 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine.

Molecular Properties

• Compound Name: 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
• PubChem CID: 70901941
• Molecular Formula: C24H21ClN8O
• Molecular Weight: 472.94 g/mol
• Exact Mass: 472.15
• IUPAC Name: 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
• SMILES: COc1ccc(CNc2ccc3c(CNc4nncc(-c5ccccc5Cl)n4)[nH]nc3n2)cc1
• InChI: InChI=1S/C24H21ClN8O/c1-34-16-8-6-15(7-9-16)12-26-22-11-10-18-21(31-32-23(18)30-22)13-27-24-29-20(14-28-33-24)17-4-2-3-5-19(17)25/h2-11,14H,12-13H2,1H3,(H,27,29,33)(H2,26,30,31,32)
• InChIKey: CJCLQSUYLDXVIH-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.94
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine?

The IUPAC name of 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine (CID 70901941) is 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine.

What is the SMILES notation for 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine?

The canonical SMILES for 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine is COc1ccc(CNc2ccc3c(CNc4nncc(-c5ccccc5Cl)n4)[nH]nc3n2)cc1.

What is the InChIKey of 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine?

The InChIKey is CJCLQSUYLDXVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O/c1-34-16-8-6-15(7-9-16)12-26-22-11-10-18-21(31-32-23(18)30-22)13-27-24-29-20(14-28-33-24)17-4-2-3-5-19(17)25/h2-11,14H,12-13H2,1H3,(H,27,29,33)(H2,26,30,31,32).

What are the key properties of 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine?

3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine has a molecular weight of 472.94 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-(2-chlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-6-amine is sourced from PubChem (CID 70901941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).