4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C10H9F3N8O — CID 145272306

IUPAC4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESN/C(=C\C(N)=N\C(=O)c1[nH]nc2ncnc(N)c12)C(F)(F)F
InChIInChI=1S/C10H9F3N8O/c11-10(12,13)3(14)1-4(15)19-9(22)6-5-7(16)17-2-18-8(5)21-20-6/h1-2H,14H2,(H2,15,19,22)(H3,16,17,18,20,21)/b3-1-
InChIKeyQXIZTKUPUICYTI-IWQZZHSRSA-N
MW314.23 g/mol
LogP-0.16
Rot. Bonds2

About 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 145272306) has the molecular formula C10H9F3N8O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID145272306
Molecular FormulaC10H9F3N8O
Molecular Weight314.23 g/mol
Exact Mass314.09
IUPAC Name4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESN/C(=C\C(N)=N\C(=O)c1[nH]nc2ncnc(N)c12)C(F)(F)F
InChIInChI=1S/C10H9F3N8O/c11-10(12,13)3(14)1-4(15)19-9(22)6-5-7(16)17-2-18-8(5)21-20-6/h1-2H,14H2,(H2,15,19,22)(H3,16,17,18,20,21)/b3-1-
InChIKeyQXIZTKUPUICYTI-IWQZZHSRSA-N
XLogP-0.16
TPSA161.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 145272306) is 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is N/C(=C\C(N)=N\C(=O)c1[nH]nc2ncnc(N)c12)C(F)(F)F.
What is the InChIKey of 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is QXIZTKUPUICYTI-IWQZZHSRSA-N. The full InChI is InChI=1S/C10H9F3N8O/c11-10(12,13)3(14)1-4(15)19-9(22)6-5-7(16)17-2-18-8(5)21-20-6/h1-2H,14H2,(H2,15,19,22)(H3,16,17,18,20,21)/b3-1-.
What are the key properties of 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 314.23 g/mol, XLogP of -0.16, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 145272306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).