1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H16ClN7 — CID 661196

IUPAC1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1
InChIInChI=1S/C17H16ClN7/c18-13-2-4-14(5-3-13)25-17-15(10-23-25)16(21-11-22-17)20-6-1-8-24-9-7-19-12-24/h2-5,7,9-12H,1,6,8H2,(H,20,21,22)
InChIKeyUWIHEAUBPVSWLQ-UHFFFAOYSA-N
MW353.82 g/mol
LogP3.17
Rot. Bonds6

About 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 661196) has the molecular formula C17H16ClN7 and a molecular weight of 353.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID661196
Molecular FormulaC17H16ClN7
Molecular Weight353.82 g/mol
Exact Mass353.12
IUPAC Name1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1
InChIInChI=1S/C17H16ClN7/c18-13-2-4-14(5-3-13)25-17-15(10-23-25)16(21-11-22-17)20-6-1-8-24-9-7-19-12-24/h2-5,7,9-12H,1,6,8H2,(H,20,21,22)
InChIKeyUWIHEAUBPVSWLQ-UHFFFAOYSA-N
XLogP3.17
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 661196) is 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is Clc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UWIHEAUBPVSWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7/c18-13-2-4-14(5-3-13)25-17-15(10-23-25)16(21-11-22-17)20-6-1-8-24-9-7-19-12-24/h2-5,7,9-12H,1,6,8H2,(H,20,21,22).
What are the key properties of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 353.82 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 661196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).