4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C14H8N4O2 — CID 134538313

IUPAC4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESN#Cc1cccc(-c2ncnc3[nH]cc(C(=O)O)c23)c1
InChIInChI=1S/C14H8N4O2/c15-5-8-2-1-3-9(4-8)12-11-10(14(19)20)6-16-13(11)18-7-17-12/h1-4,6-7H,(H,19,20)(H,16,17,18)
InChIKeyODBJYHSDHDHNTF-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.19
Rot. Bonds2

About 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538313) has the molecular formula C14H8N4O2 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538313
Molecular FormulaC14H8N4O2
Molecular Weight264.24 g/mol
Exact Mass264.06
IUPAC Name4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESN#Cc1cccc(-c2ncnc3[nH]cc(C(=O)O)c23)c1
InChIInChI=1S/C14H8N4O2/c15-5-8-2-1-3-9(4-8)12-11-10(14(19)20)6-16-13(11)18-7-17-12/h1-4,6-7H,(H,19,20)(H,16,17,18)
InChIKeyODBJYHSDHDHNTF-UHFFFAOYSA-N
XLogP2.19
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538252
3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 72706341
3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 118725474
3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 72706841
4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538195
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 63991922
2-(3-cyanophenyl)-4-nitrobenzoic acid
CID 53225069
ethyl 4-[3-[(E)-5-(dimethylamino)-3-methyl-2-oxopent-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 157057977
4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538304
2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetic acid
CID 11953086

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538313) is 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is N#Cc1cccc(-c2ncnc3[nH]cc(C(=O)O)c23)c1.
What is the InChIKey of 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is ODBJYHSDHDHNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2/c15-5-8-2-1-3-9(4-8)12-11-10(14(19)20)6-16-13(11)18-7-17-12/h1-4,6-7H,(H,19,20)(H,16,17,18).
What are the key properties of 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).