4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one

C13H15N3O2 — CID 123302907

IUPAC4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1c[nH]c2ncnc(OC(C)C)c12
InChIInChI=1S/C13H15N3O2/c1-8(2)18-13-11-10(5-4-9(3)17)6-14-12(11)15-7-16-13/h4-8H,1-3H3,(H,14,15,16)
InChIKeyVLQRADCJTZTMMF-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.35
Rot. Bonds4

About 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one

4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one (PubChem CID 123302907) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
PubChem CID123302907
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1c[nH]c2ncnc(OC(C)C)c12
InChIInChI=1S/C13H15N3O2/c1-8(2)18-13-11-10(5-4-9(3)17)6-14-12(11)15-7-16-13/h4-8H,1-3H3,(H,14,15,16)
InChIKeyVLQRADCJTZTMMF-UHFFFAOYSA-N
XLogP2.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one?
The IUPAC name of 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one (CID 123302907) is 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one.
What is the SMILES notation for 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one?
The canonical SMILES for 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one is CC(=O)C=Cc1c[nH]c2ncnc(OC(C)C)c12.
What is the InChIKey of 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one?
The InChIKey is VLQRADCJTZTMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(2)18-13-11-10(5-4-9(3)17)6-14-12(11)15-7-16-13/h4-8H,1-3H3,(H,14,15,16).
What are the key properties of 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one?
4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one has a molecular weight of 245.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one is sourced from PubChem (CID 123302907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).