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

C17H14ClN7 — CID 5327833

IUPAC3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C17H14ClN7/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)
InChIKeyKMXFOTQAKQWIOA-UHFFFAOYSA-N
MW351.80 g/mol
LogP4.08
Rot. Bonds4

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

3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 5327833) has the molecular formula C17H14ClN7 and a molecular weight of 351.80 g/mol. Its IUPAC name is 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID5327833
Molecular FormulaC17H14ClN7
Molecular Weight351.80 g/mol
Exact Mass351.10
IUPAC Name3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C17H14ClN7/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)
InChIKeyKMXFOTQAKQWIOA-UHFFFAOYSA-N
XLogP4.08
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 5327833) is 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is 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?
The InChIKey is KMXFOTQAKQWIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7/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).
What are the key properties of 3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 351.80 g/mol, XLogP of 4.08, 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 is sourced from PubChem (CID 5327833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).