3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

C17H13ClN6 — CID 68631454

IUPAC3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1nc(-c2ccccc2)nc2n[nH]c(Nc3ccc(Cl)cc3)c12
InChIInChI=1S/C17H13ClN6/c18-11-6-8-12(9-7-11)20-16-13-14(19)21-15(22-17(13)24-23-16)10-4-2-1-3-5-10/h1-9H,(H4,19,20,21,22,23,24)
InChIKeySUQFRGGGPHBXKV-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.00
Rot. Bonds3

About 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 68631454) has the molecular formula C17H13ClN6 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID68631454
Molecular FormulaC17H13ClN6
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1nc(-c2ccccc2)nc2n[nH]c(Nc3ccc(Cl)cc3)c12
InChIInChI=1S/C17H13ClN6/c18-11-6-8-12(9-7-11)20-16-13-14(19)21-15(22-17(13)24-23-16)10-4-2-1-3-5-10/h1-9H,(H4,19,20,21,22,23,24)
InChIKeySUQFRGGGPHBXKV-UHFFFAOYSA-N
XLogP4.00
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 68631454) is 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is Nc1nc(-c2ccccc2)nc2n[nH]c(Nc3ccc(Cl)cc3)c12.
What is the InChIKey of 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is SUQFRGGGPHBXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6/c18-11-6-8-12(9-7-11)20-16-13-14(19)21-15(22-17(13)24-23-16)10-4-2-1-3-5-10/h1-9H,(H4,19,20,21,22,23,24).
What are the key properties of 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 336.79 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chlorophenyl)-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 68631454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).