4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

C16H16N8 — CID 172684015

IUPAC4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1cc(Nc2nc(-c3cccc(N)c3)c3cn[nH]c3n2)cn1
InChIInChI=1S/C16H16N8/c1-2-24-9-12(7-19-24)20-16-21-14(10-4-3-5-11(17)6-10)13-8-18-23-15(13)22-16/h3-9H,2,17H2,1H3,(H2,18,20,21,22,23)
InChIKeyAUDMOCGVZQRJOA-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.56
Rot. Bonds4

About 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 172684015) has the molecular formula C16H16N8 and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID172684015
Molecular FormulaC16H16N8
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1cc(Nc2nc(-c3cccc(N)c3)c3cn[nH]c3n2)cn1
InChIInChI=1S/C16H16N8/c1-2-24-9-12(7-19-24)20-16-21-14(10-4-3-5-11(17)6-10)13-8-18-23-15(13)22-16/h3-9H,2,17H2,1H3,(H2,18,20,21,22,23)
InChIKeyAUDMOCGVZQRJOA-UHFFFAOYSA-N
XLogP2.56
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 172684015) is 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine is CCn1cc(Nc2nc(-c3cccc(N)c3)c3cn[nH]c3n2)cn1.
What is the InChIKey of 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is AUDMOCGVZQRJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8/c1-2-24-9-12(7-19-24)20-16-21-14(10-4-3-5-11(17)6-10)13-8-18-23-15(13)22-16/h3-9H,2,17H2,1H3,(H2,18,20,21,22,23).
What are the key properties of 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine?
4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 320.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 172684015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).