[2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate

C17H17N3O2 — CID 156771354

IUPAC[2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate
SMILESCCCn1ccc2c(-c3ccccc3OC(C)=O)ncnc21
InChIInChI=1S/C17H17N3O2/c1-3-9-20-10-8-14-16(18-11-19-17(14)20)13-6-4-5-7-15(13)22-12(2)21/h4-8,10-11H,3,9H2,1-2H3
InChIKeyFCNCEOSYFWMTQE-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.43
Rot. Bonds4

About [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate

[2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate (PubChem CID 156771354) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate
PubChem CID156771354
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name[2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate
SMILESCCCn1ccc2c(-c3ccccc3OC(C)=O)ncnc21
InChIInChI=1S/C17H17N3O2/c1-3-9-20-10-8-14-16(18-11-19-17(14)20)13-6-4-5-7-15(13)22-12(2)21/h4-8,10-11H,3,9H2,1-2H3
InChIKeyFCNCEOSYFWMTQE-UHFFFAOYSA-N
XLogP3.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate
CID 156771348
[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate
CID 175750419
(7-methyl-4-phenylpyrrolo[2,3-d]pyrimidin-5-yl) acetate
CID 154631955
[1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate
CID 44518254
[2-(2-butylphenyl)phenyl] acetate
CID 68813742
[2-[9-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
CID 154717862
[1-(2-oxoethyl)indol-4-yl] acetate
CID 172720466
[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate
CID 171731032
[2-(2-iodophenyl)phenyl] acetate
CID 134890357
[2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
CID 71817733
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-3-carbonitrile
CID 140923797
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrol-3-amine
CID 141450640

Frequently Asked Questions

What is the IUPAC name of [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate?
The IUPAC name of [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate (CID 156771354) is [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate.
What is the SMILES notation for [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate?
The canonical SMILES for [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate is CCCn1ccc2c(-c3ccccc3OC(C)=O)ncnc21.
What is the InChIKey of [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate?
The InChIKey is FCNCEOSYFWMTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-3-9-20-10-8-14-16(18-11-19-17(14)20)13-6-4-5-7-15(13)22-12(2)21/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate?
[2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate has a molecular weight of 295.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate is sourced from PubChem (CID 156771354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).