3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C9H10N8 — CID 170485479

IUPAC3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES[N-]=[N+]=NCCC=Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C9H10N8/c10-8-7-6(3-1-2-4-14-17-11)15-16-9(7)13-5-12-8/h1,3,5H,2,4H2,(H3,10,12,13,15,16)
InChIKeyMPKXTSPWMFFTCG-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.65
Rot. Bonds4

About 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 170485479) has the molecular formula C9H10N8 and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID170485479
Molecular FormulaC9H10N8
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES[N-]=[N+]=NCCC=Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C9H10N8/c10-8-7-6(3-1-2-4-14-17-11)15-16-9(7)13-5-12-8/h1,3,5H,2,4H2,(H3,10,12,13,15,16)
InChIKeyMPKXTSPWMFFTCG-UHFFFAOYSA-N
XLogP1.65
TPSA129.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 170485479) is 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is [N-]=[N+]=NCCC=Cc1[nH]nc2ncnc(N)c12.
What is the InChIKey of 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MPKXTSPWMFFTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N8/c10-8-7-6(3-1-2-4-14-17-11)15-16-9(7)13-5-12-8/h1,3,5H,2,4H2,(H3,10,12,13,15,16).
What are the key properties of 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 230.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidobut-1-enyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 170485479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).