2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C25H22ClN7O — CID 42807784

About 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42807784) has the molecular formula C25H22ClN7O and a molecular weight of 471.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• PubChem CID: 42807784
• Molecular Formula: C25H22ClN7O
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.16
• IUPAC Name: 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• SMILES: COc1ccc(-c2nc(NCCc3ccccn3)nc3nn(-c4ccc(Cl)cc4)c(N)c23)cc1
• InChI: InChI=1S/C25H22ClN7O/c1-34-20-11-5-16(6-12-20)22-21-23(27)33(19-9-7-17(26)8-10-19)32-24(21)31-25(30-22)29-15-13-18-4-2-3-14-28-18/h2-12,14H,13,15,27H2,1H3,(H,29,31,32)
• InChIKey: YZPRPJBPYRGBDJ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 103.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The IUPAC name of 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42807784) is 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The canonical SMILES for 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-c2nc(NCCc3ccccn3)nc3nn(-c4ccc(Cl)cc4)c(N)c23)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The InChIKey is YZPRPJBPYRGBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O/c1-34-20-11-5-16(6-12-20)22-21-23(27)33(19-9-7-17(26)8-10-19)32-24(21)31-25(30-22)29-15-13-18-4-2-3-14-28-18/h2-12,14H,13,15,27H2,1H3,(H,29,31,32).

What are the key properties of 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 471.95 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42807784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).