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

C17H13ClN6 — CID 5327824

IUPAC3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(Nc2[nH]nc3ncnc(Nc4ccccc4)c23)c1
InChIInChI=1S/C17H13ClN6/c18-11-5-4-8-13(9-11)22-17-14-15(19-10-20-16(14)23-24-17)21-12-6-2-1-3-7-12/h1-10H,(H3,19,20,21,22,23,24)
InChIKeyXCZCKVIRXXMKJC-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.49
Rot. Bonds4

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

3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 5327824) has the molecular formula C17H13ClN6 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID5327824
Molecular FormulaC17H13ClN6
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(Nc2[nH]nc3ncnc(Nc4ccccc4)c23)c1
InChIInChI=1S/C17H13ClN6/c18-11-5-4-8-13(9-11)22-17-14-15(19-10-20-16(14)23-24-17)21-12-6-2-1-3-7-12/h1-10H,(H3,19,20,21,22,23,24)
InChIKeyXCZCKVIRXXMKJC-UHFFFAOYSA-N
XLogP4.49
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 5327824) is 3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is Clc1cccc(Nc2[nH]nc3ncnc(Nc4ccccc4)c23)c1.
What is the InChIKey of 3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is XCZCKVIRXXMKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6/c18-11-5-4-8-13(9-11)22-17-14-15(19-10-20-16(14)23-24-17)21-12-6-2-1-3-7-12/h1-10H,(H3,19,20,21,22,23,24).
What are the key properties of 3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 336.79 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chlorophenyl)-4-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 5327824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).