2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid

C22H18FN3O3 — CID 133081639

IUPAC2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESCOc1ccc(-c2nc(C)c3ccn(-c4ccc(CC(=O)O)cc4)c3n2)cc1F
InChIInChI=1S/C22H18FN3O3/c1-13-17-9-10-26(16-6-3-14(4-7-16)11-20(27)28)22(17)25-21(24-13)15-5-8-19(29-2)18(23)12-15/h3-10,12H,11H2,1-2H3,(H,27,28)
InChIKeyOOTMTFAOMJLPSA-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.17
Rot. Bonds5

About 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid

2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (PubChem CID 133081639) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
PubChem CID133081639
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESCOc1ccc(-c2nc(C)c3ccn(-c4ccc(CC(=O)O)cc4)c3n2)cc1F
InChIInChI=1S/C22H18FN3O3/c1-13-17-9-10-26(16-6-3-14(4-7-16)11-20(27)28)22(17)25-21(24-13)15-5-8-19(29-2)18(23)12-15/h3-10,12H,11H2,1-2H3,(H,27,28)
InChIKeyOOTMTFAOMJLPSA-UHFFFAOYSA-N
XLogP4.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82133676
2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
CID 130221793
5-bromo-2-(3-fluoro-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 66303209
2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 121364190
2-[5-(3-fluoro-4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82304034
2-(3-fluoro-4-methoxyphenyl)-5,6-dimethylpyrimidin-4-amine
CID 65101012
2-[2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-5-yl]acetic acid
CID 82142041
2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405043
4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine
CID 66312624
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)imidazole-4-carboxylic acid
CID 118626615
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
2-(3,4-dimethoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92680069

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (CID 133081639) is 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid is COc1ccc(-c2nc(C)c3ccn(-c4ccc(CC(=O)O)cc4)c3n2)cc1F.
What is the InChIKey of 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The InChIKey is OOTMTFAOMJLPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-13-17-9-10-26(16-6-3-14(4-7-16)11-20(27)28)22(17)25-21(24-13)15-5-8-19(29-2)18(23)12-15/h3-10,12H,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid has a molecular weight of 391.40 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid is sourced from PubChem (CID 133081639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).