2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid

C22H18FN3O3 — CID 140689223

IUPAC2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid
SMILESCc1cccc(F)c1-c1nc2c(c(Cc3ccc(CC(=O)O)cc3)n1)C(=O)NC2
InChIInChI=1S/C22H18FN3O3/c1-12-3-2-4-15(23)19(12)21-25-16(20-17(26-21)11-24-22(20)29)9-13-5-7-14(8-6-13)10-18(27)28/h2-8H,9-11H2,1H3,(H,24,29)(H,27,28)
InChIKeyVMOIBVSXBUQKPV-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.05
Rot. Bonds5

About 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid

2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid (PubChem CID 140689223) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid
PubChem CID140689223
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid
SMILESCc1cccc(F)c1-c1nc2c(c(Cc3ccc(CC(=O)O)cc3)n1)C(=O)NC2
InChIInChI=1S/C22H18FN3O3/c1-12-3-2-4-15(23)19(12)21-25-16(20-17(26-21)11-24-22(20)29)9-13-5-7-14(8-6-13)10-18(27)28/h2-8H,9-11H2,1H3,(H,24,29)(H,27,28)
InChIKeyVMOIBVSXBUQKPV-UHFFFAOYSA-N
XLogP3.05
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide
CID 122507161
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide
CID 91864575
2-[4-[[2-(3,5-Difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341343
2-[4-[[2-[2-Fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341353
2-[4-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341370
(2R)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 118341397
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide
CID 118341402
Ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate
CID 118341429
Methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate
CID 118341753
2-[4-[[2-(2-Chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118347769
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylprop-2-enamide
CID 118347837
2-[4-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 118347889

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid (CID 140689223) is 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid is Cc1cccc(F)c1-c1nc2c(c(Cc3ccc(CC(=O)O)cc3)n1)C(=O)NC2.
What is the InChIKey of 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid?
The InChIKey is VMOIBVSXBUQKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-12-3-2-4-15(23)19(12)21-25-16(20-17(26-21)11-24-22(20)29)9-13-5-7-14(8-6-13)10-18(27)28/h2-8H,9-11H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid?
2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid has a molecular weight of 391.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-fluoro-6-methylphenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 140689223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).