3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline

C15H16N4O — CID 71462269

IUPAC3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
SMILESCC(C)n1ccc2c(Oc3cccc(N)c3)ncnc21
InChIInChI=1S/C15H16N4O/c1-10(2)19-7-6-13-14(19)17-9-18-15(13)20-12-5-3-4-11(16)8-12/h3-10H,16H2,1-2H3
InChIKeyBMKAIJKNFMETNG-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.39
Rot. Bonds3

About 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline

3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline (PubChem CID 71462269) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline.

Molecular Properties

Compound Name3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
PubChem CID71462269
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
SMILESCC(C)n1ccc2c(Oc3cccc(N)c3)ncnc21
InChIInChI=1S/C15H16N4O/c1-10(2)19-7-6-13-14(19)17-9-18-15(13)20-12-5-3-4-11(16)8-12/h3-10H,16H2,1-2H3
InChIKeyBMKAIJKNFMETNG-UHFFFAOYSA-N
XLogP3.39
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline?
The IUPAC name of 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline (CID 71462269) is 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline.
What is the SMILES notation for 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline?
The canonical SMILES for 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline is CC(C)n1ccc2c(Oc3cccc(N)c3)ncnc21.
What is the InChIKey of 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline?
The InChIKey is BMKAIJKNFMETNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-10(2)19-7-6-13-14(19)17-9-18-15(13)20-12-5-3-4-11(16)8-12/h3-10H,16H2,1-2H3.
What are the key properties of 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline?
3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline has a molecular weight of 268.32 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 71462269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).