1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one

C13H17N7O — CID 166787552

IUPAC1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nn(C)c3ncnc(N)c23)CC1
InChIInChI=1S/C13H17N7O/c1-3-9(21)19-4-6-20(7-5-19)13-10-11(14)15-8-16-12(10)18(2)17-13/h3,8H,1,4-7H2,2H3,(H2,14,15,16)
InChIKeyOAWLRVGTKKIQAS-UHFFFAOYSA-N
MW287.33 g/mol
LogP-0.22
Rot. Bonds2

About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 166787552) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID166787552
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nn(C)c3ncnc(N)c23)CC1
InChIInChI=1S/C13H17N7O/c1-3-9(21)19-4-6-20(7-5-19)13-10-11(14)15-8-16-12(10)18(2)17-13/h3,8H,1,4-7H2,2H3,(H2,14,15,16)
InChIKeyOAWLRVGTKKIQAS-UHFFFAOYSA-N
XLogP-0.22
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one (CID 166787552) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nn(C)c3ncnc(N)c23)CC1.
What is the InChIKey of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OAWLRVGTKKIQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c1-3-9(21)19-4-6-20(7-5-19)13-10-11(14)15-8-16-12(10)18(2)17-13/h3,8H,1,4-7H2,2H3,(H2,14,15,16).
What are the key properties of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 287.33 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166787552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).