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

C24H21ClFN5O2 — CID 129228642

IUPAC3-[[7-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cc(Cl)ccc12
InChIInChI=1S/C24H21ClFN5O2/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/h5-12,19-20H,1-4H2,(H,27,28)(H,32,33)(H,29,30,31)
InChIKeyKJNYKZNBWCYBES-UHFFFAOYSA-N
MW465.92 g/mol
LogP5.27
Rot. Bonds4

About 3-[[7-chloro-2-(5-fluoro-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-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228642) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is 3-[[7-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[7-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228642
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Name3-[[7-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cc(Cl)ccc12
InChIInChI=1S/C24H21ClFN5O2/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/h5-12,19-20H,1-4H2,(H,27,28)(H,32,33)(H,29,30,31)
InChIKeyKJNYKZNBWCYBES-UHFFFAOYSA-N
XLogP5.27
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[7-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-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-[[7-chloro-2-(5-fluoro-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-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228642) is 3-[[7-chloro-2-(5-fluoro-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-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-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(-c2c[nH]c3ncc(F)cc23)nc2cc(Cl)ccc12.
What is the InChIKey of 3-[[7-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is KJNYKZNBWCYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/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/h5-12,19-20H,1-4H2,(H,27,28)(H,32,33)(H,29,30,31).
What are the key properties of 3-[[7-chloro-2-(5-fluoro-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-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 465.92 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-2-(5-fluoro-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 129228642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).