4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid

C20H14F2N4O2 — CID 11847933

IUPAC4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc3ccn(Cc4cc(F)ccc4F)c3n2)cc1
InChIInChI=1S/C20H14F2N4O2/c21-15-3-6-17(22)14(9-15)11-26-8-7-13-10-23-20(25-18(13)26)24-16-4-1-12(2-5-16)19(27)28/h1-10H,11H2,(H,27,28)(H,23,24,25)
InChIKeyNCGVOWIRFDYVJB-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.20
Rot. Bonds5

About 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid

4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 11847933) has the molecular formula C20H14F2N4O2 and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
PubChem CID11847933
Molecular FormulaC20H14F2N4O2
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc3ccn(Cc4cc(F)ccc4F)c3n2)cc1
InChIInChI=1S/C20H14F2N4O2/c21-15-3-6-17(22)14(9-15)11-26-8-7-13-10-23-20(25-18(13)26)24-16-4-1-12(2-5-16)19(27)28/h1-10H,11H2,(H,27,28)(H,23,24,25)
InChIKeyNCGVOWIRFDYVJB-UHFFFAOYSA-N
XLogP4.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
Deoxyaminopteroic Acid
CID 72441
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
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-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
4-[8-[[4-(4-Fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 89573523

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid (CID 11847933) is 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc3ccn(Cc4cc(F)ccc4F)c3n2)cc1.
What is the InChIKey of 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is NCGVOWIRFDYVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O2/c21-15-3-6-17(22)14(9-15)11-26-8-7-13-10-23-20(25-18(13)26)24-16-4-1-12(2-5-16)19(27)28/h1-10H,11H2,(H,27,28)(H,23,24,25).
What are the key properties of 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 380.35 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(2,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 11847933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).