6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one

C18H15N3O2 — CID 158656097

IUPAC6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one
SMILESCCC(=O)C#CCc1c[nH]c2ncnc(Oc3ccccc3)c12
InChIInChI=1S/C18H15N3O2/c1-2-14(22)8-6-7-13-11-19-17-16(13)18(21-12-20-17)23-15-9-4-3-5-10-15/h3-5,9-12H,2,7H2,1H3,(H,19,20,21)
InChIKeyICDRNBGCKSDUDG-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.28
Rot. Bonds4

About 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one

6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one (PubChem CID 158656097) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one.

Molecular Properties

Compound Name6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one
PubChem CID158656097
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one
SMILESCCC(=O)C#CCc1c[nH]c2ncnc(Oc3ccccc3)c12
InChIInChI=1S/C18H15N3O2/c1-2-14(22)8-6-7-13-11-19-17-16(13)18(21-12-20-17)23-15-9-4-3-5-10-15/h3-5,9-12H,2,7H2,1H3,(H,19,20,21)
InChIKeyICDRNBGCKSDUDG-UHFFFAOYSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide
CID 118236876
N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide
CID 118236999
2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
CID 118237033
2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118236681
1-phenoxypent-1-yn-3-one
CID 67741683
dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
CID 167973590
N'-[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-phenylacetohydrazide
CID 19152290
4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal
CID 123476809
(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one
CID 118236935
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(methoxymethyl)azetidin-3-ol
CID 167859747
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-phenylazetidin-3-ol
CID 167891247
1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 123956787

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one?
The IUPAC name of 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one (CID 158656097) is 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one.
What is the SMILES notation for 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one?
The canonical SMILES for 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one is CCC(=O)C#CCc1c[nH]c2ncnc(Oc3ccccc3)c12.
What is the InChIKey of 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one?
The InChIKey is ICDRNBGCKSDUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-2-14(22)8-6-7-13-11-19-17-16(13)18(21-12-20-17)23-15-9-4-3-5-10-15/h3-5,9-12H,2,7H2,1H3,(H,19,20,21).
What are the key properties of 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one?
6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one has a molecular weight of 305.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-4-yn-3-one is sourced from PubChem (CID 158656097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).