3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid

C19H20N4O2 — CID 23646627

IUPAC3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
InChIInChI=1S/C19H20N4O2/c24-18(25)13-5-4-6-15(11-13)21-19-20-12-14-9-10-23(17(14)22-19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,20,21,22)
InChIKeyDWOLUZVOAOPIIX-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.38
Rot. Bonds4

About 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid

3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid (PubChem CID 23646627) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid
PubChem CID23646627
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
InChIInChI=1S/C19H20N4O2/c24-18(25)13-5-4-6-15(11-13)21-19-20-12-14-9-10-23(17(14)22-19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,20,21,22)
InChIKeyDWOLUZVOAOPIIX-UHFFFAOYSA-N
XLogP4.38
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid with MolForge

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Related Compounds

3-[(1-Methyl-1h-Pyrrolo[2,3-B]pyridin-3-Yl)amino]pyridine-4-Carboxylic Acid
CID 76283751
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzoic acid
CID 743045
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-{[2-(Cyclohexylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647248

Frequently Asked Questions

What is the IUPAC name of 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid (CID 23646627) is 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1.
What is the InChIKey of 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
The InChIKey is DWOLUZVOAOPIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c24-18(25)13-5-4-6-15(11-13)21-19-20-12-14-9-10-23(17(14)22-19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,20,21,22).
What are the key properties of 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid has a molecular weight of 336.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 23646627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).