(E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one

C11H12N4O — CID 71072606

IUPAC(E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(C)c2ncnc(N)c12
InChIInChI=1S/C11H12N4O/c1-7(16)3-4-8-5-15(2)11-9(8)10(12)13-6-14-11/h3-6H,1-2H3,(H2,12,13,14)/b4-3+
InChIKeyGIYROTAOXRTQDW-ONEGZZNKSA-N
MW216.24 g/mol
LogP1.15
Rot. Bonds2

About (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one

(E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one (PubChem CID 71072606) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
PubChem CID71072606
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name(E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(C)c2ncnc(N)c12
InChIInChI=1S/C11H12N4O/c1-7(16)3-4-8-5-15(2)11-9(8)10(12)13-6-14-11/h3-6H,1-2H3,(H2,12,13,14)/b4-3+
InChIKeyGIYROTAOXRTQDW-ONEGZZNKSA-N
XLogP1.15
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one (CID 71072606) is (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one is CC(=O)/C=C/c1cn(C)c2ncnc(N)c12.
What is the InChIKey of (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one?
The InChIKey is GIYROTAOXRTQDW-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12N4O/c1-7(16)3-4-8-5-15(2)11-9(8)10(12)13-6-14-11/h3-6H,1-2H3,(H2,12,13,14)/b4-3+.
What are the key properties of (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one?
(E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one has a molecular weight of 216.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one is sourced from PubChem (CID 71072606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).