4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid

C15H14N4O2 — CID 155723166

IUPAC4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c2c(N)ncnc2n1C
InChIInChI=1S/C15H14N4O2/c1-8-11(9-3-5-10(6-4-9)15(20)21)12-13(16)17-7-18-14(12)19(8)2/h3-7H,1-2H3,(H,20,21)(H2,16,17,18)
InChIKeyKIEHRLNMBZWIIN-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.22
Rot. Bonds2

About 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid

4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid (PubChem CID 155723166) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid
PubChem CID155723166
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c2c(N)ncnc2n1C
InChIInChI=1S/C15H14N4O2/c1-8-11(9-3-5-10(6-4-9)15(20)21)12-13(16)17-7-18-14(12)19(8)2/h3-7H,1-2H3,(H,20,21)(H2,16,17,18)
InChIKeyKIEHRLNMBZWIIN-UHFFFAOYSA-N
XLogP2.22
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid?
The IUPAC name of 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid (CID 155723166) is 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid.
What is the SMILES notation for 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid?
The canonical SMILES for 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid is Cc1c(-c2ccc(C(=O)O)cc2)c2c(N)ncnc2n1C.
What is the InChIKey of 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid?
The InChIKey is KIEHRLNMBZWIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-8-11(9-3-5-10(6-4-9)15(20)21)12-13(16)17-7-18-14(12)19(8)2/h3-7H,1-2H3,(H,20,21)(H2,16,17,18).
What are the key properties of 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid?
4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid is sourced from PubChem (CID 155723166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).