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

C24H23ClFN5O2 — CID 129228653

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

3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228653) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 129228653
• Molecular Formula: C24H23ClFN5O2
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.15
• IUPAC Name: 3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(C2CNc3ncc(F)cc32)nc2cc(Cl)ccc12
• InChI: InChI=1S/C24H23ClFN5O2/c25-13-5-6-15-18(7-13)29-23(17-10-28-21-16(17)8-14(26)9-27-21)31-22(15)30-20-12-3-1-11(2-4-12)19(20)24(32)33/h5-9,11-12,17,19-20H,1-4,10H2,(H,27,28)(H,32,33)(H,29,30,31)
• InChIKey: DVHXAIQBLSWQDD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228653) is 3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(C2CNc3ncc(F)cc32)nc2cc(Cl)ccc12.

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

The InChIKey is DVHXAIQBLSWQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c25-13-5-6-15-18(7-13)29-23(17-10-28-21-16(17)8-14(26)9-27-21)31-22(15)30-20-12-3-1-11(2-4-12)19(20)24(32)33/h5-9,11-12,17,19-20H,1-4,10H2,(H,27,28)(H,32,33)(H,29,30,31).

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

3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 467.93 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).