3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid

C16H14N4O4 — CID 155962841

IUPAC3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CNC(=O)c1ncnc2[nH]ccc12
InChIInChI=1S/C16H14N4O4/c1-24-12-6-9(16(22)23)2-3-10(12)7-18-15(21)13-11-4-5-17-14(11)20-8-19-13/h2-6,8H,7H2,1H3,(H,18,21)(H,22,23)(H,17,19,20)
InChIKeyVOYMYFRYAHFIGQ-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.59
Rot. Bonds5

About 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid

3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid (PubChem CID 155962841) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid
PubChem CID155962841
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CNC(=O)c1ncnc2[nH]ccc12
InChIInChI=1S/C16H14N4O4/c1-24-12-6-9(16(22)23)2-3-10(12)7-18-15(21)13-11-4-5-17-14(11)20-8-19-13/h2-6,8H,7H2,1H3,(H,18,21)(H,22,23)(H,17,19,20)
InChIKeyVOYMYFRYAHFIGQ-UHFFFAOYSA-N
XLogP1.59
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid (CID 155962841) is 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid is COc1cc(C(=O)O)ccc1CNC(=O)c1ncnc2[nH]ccc12.
What is the InChIKey of 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid?
The InChIKey is VOYMYFRYAHFIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-24-12-6-9(16(22)23)2-3-10(12)7-18-15(21)13-11-4-5-17-14(11)20-8-19-13/h2-6,8H,7H2,1H3,(H,18,21)(H,22,23)(H,17,19,20).
What are the key properties of 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid?
3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid has a molecular weight of 326.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 155962841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).