3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride

C17H15Cl2N7 — CID 19610615

About 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride

3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride (PubChem CID 19610615) has the molecular formula C17H15Cl2N7 and a molecular weight of 388.26 g/mol. Its IUPAC name is 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
• PubChem CID: 19610615
• Molecular Formula: C17H15Cl2N7
• Molecular Weight: 388.26 g/mol
• Exact Mass: 387.08
• IUPAC Name: 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
• SMILES: Cl.Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
• InChI: InChI=1S/C17H14ClN7.ClH/c18-10-2-1-3-13(8-10)23-15-14-16(21-9-20-15)24-25-17(14)22-12-6-4-11(19)5-7-12;/h1-9H,19H2,(H3,20,21,22,23,24,25);1H
• InChIKey: RRWXNZYBSKSJGM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 104.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.26
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride?

The IUPAC name of 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride (CID 19610615) is 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride.

What is the SMILES notation for 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride?

The canonical SMILES for 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride is Cl.Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1.

What is the InChIKey of 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride?

The InChIKey is RRWXNZYBSKSJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7.ClH/c18-10-2-1-3-13(8-10)23-15-14-16(21-9-20-15)24-25-17(14)22-12-6-4-11(19)5-7-12;/h1-9H,19H2,(H3,20,21,22,23,24,25);1H.

What are the key properties of 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride?

3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride has a molecular weight of 388.26 g/mol, XLogP of 4.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride is sourced from PubChem (CID 19610615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).