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

C23H22FN3O3 — CID 130221793

IUPAC2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(F)c(OC)c2)nc2c1CCN2c1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H22FN3O3/c1-3-19-17-10-11-27(16-7-4-14(5-8-16)12-21(28)29)23(17)26-22(25-19)15-6-9-18(24)20(13-15)30-2/h4-9,13H,3,10-12H2,1-2H3,(H,28,29)
InChIKeyQZSDLKJXGFOQRP-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.18
Rot. Bonds6

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

2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (PubChem CID 130221793) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
PubChem CID130221793
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(F)c(OC)c2)nc2c1CCN2c1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H22FN3O3/c1-3-19-17-10-11-27(16-7-4-14(5-8-16)12-21(28)29)23(17)26-22(25-19)15-6-9-18(24)20(13-15)30-2/h4-9,13H,3,10-12H2,1-2H3,(H,28,29)
InChIKeyQZSDLKJXGFOQRP-UHFFFAOYSA-N
XLogP4.18
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-6-ethyl-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine
CID 107922881
2-[4-[2-(3-fluoro-4-methoxyphenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
CID 133081639
4-ethyl-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-amine
CID 114207171
4-ethyl-2-(4-fluoro-3-methoxyphenyl)-1,3-thiazole
CID 107923260
2-(4-ethylphenyl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 114963475
4-ethyl-2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
CID 20987877
2-(4-fluoro-3-methoxyphenyl)-6-methylpyrimidine-4-carbaldehyde
CID 107923046
2-[4,6-diethyl-2-(4-fluorophenyl)pyrimidin-5-yl]acetic acid
CID 79218581
2-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 107922821
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590
[2-(4-fluoro-3-methoxyphenyl)-6-methylpyrimidin-4-yl]methanol
CID 107923081
2-[2-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 107922554

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (CID 130221793) is 2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid is CCc1nc(-c2ccc(F)c(OC)c2)nc2c1CCN2c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The InChIKey is QZSDLKJXGFOQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-3-19-17-10-11-27(16-7-4-14(5-8-16)12-21(28)29)23(17)26-22(25-19)15-6-9-18(24)20(13-15)30-2/h4-9,13H,3,10-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid has a molecular weight of 407.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid is sourced from PubChem (CID 130221793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).