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

C30H26FN5O3 — CID 129228805

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccccc3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C30H26FN5O3/c31-19-12-20-21(15-33-28(20)32-14-19)29-34-22(24-11-10-23(39-24)16-4-2-1-3-5-16)13-25(36-29)35-27-18-8-6-17(7-9-18)26(27)30(37)38/h1-5,10-15,17-18,26-27H,6-9H2,(H,32,33)(H,37,38)(H,34,35,36)
InChIKeyKZNIHWKWAOJYOH-UHFFFAOYSA-N
MW523.57 g/mol
LogP6.39
Rot. Bonds6

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228805) has the molecular formula C30H26FN5O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228805
Molecular FormulaC30H26FN5O3
Molecular Weight523.57 g/mol
Exact Mass523.20
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccccc3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C30H26FN5O3/c31-19-12-20-21(15-33-28(20)32-14-19)29-34-22(24-11-10-23(39-24)16-4-2-1-3-5-16)13-25(36-29)35-27-18-8-6-17(7-9-18)26(27)30(37)38/h1-5,10-15,17-18,26-27H,6-9H2,(H,32,33)(H,37,38)(H,34,35,36)
InChIKeyKZNIHWKWAOJYOH-UHFFFAOYSA-N
XLogP6.39
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228805) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccccc3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is KZNIHWKWAOJYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O3/c31-19-12-20-21(15-33-28(20)32-14-19)29-34-22(24-11-10-23(39-24)16-4-2-1-3-5-16)13-25(36-29)35-27-18-8-6-17(7-9-18)26(27)30(37)38/h1-5,10-15,17-18,26-27H,6-9H2,(H,32,33)(H,37,38)(H,34,35,36).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 523.57 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).