4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid

C17H15N3O3 — CID 134308873

IUPAC4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid
SMILESCC(C)C(=O)c1cc2c(-c3ccc(C(=O)O)cc3)ncnc2[nH]1
InChIInChI=1S/C17H15N3O3/c1-9(2)15(21)13-7-12-14(18-8-19-16(12)20-13)10-3-5-11(6-4-10)17(22)23/h3-9H,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyGQENOOYFCBUXNZ-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.16
Rot. Bonds4

About 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid

4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid (PubChem CID 134308873) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid
PubChem CID134308873
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid
SMILESCC(C)C(=O)c1cc2c(-c3ccc(C(=O)O)cc3)ncnc2[nH]1
InChIInChI=1S/C17H15N3O3/c1-9(2)15(21)13-7-12-14(18-8-19-16(12)20-13)10-3-5-11(6-4-10)17(22)23/h3-9H,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyGQENOOYFCBUXNZ-UHFFFAOYSA-N
XLogP3.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid (CID 134308873) is 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid is CC(C)C(=O)c1cc2c(-c3ccc(C(=O)O)cc3)ncnc2[nH]1.
What is the InChIKey of 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid?
The InChIKey is GQENOOYFCBUXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-9(2)15(21)13-7-12-14(18-8-19-16(12)20-13)10-3-5-11(6-4-10)17(22)23/h3-9H,1-2H3,(H,22,23)(H,18,19,20).
What are the key properties of 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid?
4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid has a molecular weight of 309.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 134308873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).