3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H26FN5O3 — CID 129228835

IUPAC3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1NC1C=C(c2cc3ccccc3o2)NC(c2c[nH]c3ncc(F)cc23)=N1
InChIInChI=1S/C28H26FN5O3/c29-17-10-18-19(13-31-26(18)30-12-17)27-32-20(22-9-16-3-1-2-4-21(16)37-22)11-23(34-27)33-25-15-7-5-14(6-8-15)24(25)28(35)36/h1-4,9-15,23-25,33H,5-8H2,(H,30,31)(H,32,34)(H,35,36)
InChIKeyOWLYYYHVWCUFPP-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.64
Rot. Bonds5

About 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228835) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228835
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1NC1C=C(c2cc3ccccc3o2)NC(c2c[nH]c3ncc(F)cc23)=N1
InChIInChI=1S/C28H26FN5O3/c29-17-10-18-19(13-31-26(18)30-12-17)27-32-20(22-9-16-3-1-2-4-21(16)37-22)11-23(34-27)33-25-15-7-5-14(6-8-15)24(25)28(35)36/h1-4,9-15,23-25,33H,5-8H2,(H,30,31)(H,32,34)(H,35,36)
InChIKeyOWLYYYHVWCUFPP-UHFFFAOYSA-N
XLogP4.64
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228835) is 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1NC1C=C(c2cc3ccccc3o2)NC(c2c[nH]c3ncc(F)cc23)=N1.
What is the InChIKey of 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OWLYYYHVWCUFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c29-17-10-18-19(13-31-26(18)30-12-17)27-32-20(22-9-16-3-1-2-4-21(16)37-22)11-23(34-27)33-25-15-7-5-14(6-8-15)24(25)28(35)36/h1-4,9-15,23-25,33H,5-8H2,(H,30,31)(H,32,34)(H,35,36).
What are the key properties of 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).