3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H26FN7O2 — CID 129228781

About 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228781) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 129228781
• Molecular Formula: C28H26FN7O2
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cn1ccnc1-c1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc2c1
• InChI: InChI=1S/C28H26FN7O2/c1-36-9-8-30-27(36)16-6-7-18-21(10-16)33-26(20-13-32-24-19(20)11-17(29)12-31-24)35-25(18)34-23-15-4-2-14(3-5-15)22(23)28(37)38/h6-15,22-23H,2-5H2,1H3,(H,31,32)(H,37,38)(H,33,34,35)
• InChIKey: ZFZIPHBITSTDAH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-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)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228781) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-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)-7-(1-methylimidazol-2-yl)quinazolin-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)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1ccnc1-c1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc2c1.

What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is ZFZIPHBITSTDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c1-36-9-8-30-27(36)16-6-7-18-21(10-16)33-26(20-13-32-24-19(20)11-17(29)12-31-24)35-25(18)34-23-15-4-2-14(3-5-15)22(23)28(37)38/h6-15,22-23H,2-5H2,1H3,(H,31,32)(H,37,38)(H,33,34,35).

What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 511.56 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).