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

C24H24FN5O2 — CID 145324954

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1NC1N=C(c2c[nH]c3ncc(F)cc23)Nc2ccccc21
InChIInChI=1S/C24H24FN5O2/c25-14-9-16-17(11-27-21(16)26-10-14)23-28-18-4-2-1-3-15(18)22(30-23)29-20-13-7-5-12(6-8-13)19(20)24(31)32/h1-4,9-13,19-20,22,29H,5-8H2,(H,26,27)(H,28,30)(H,31,32)
InChIKeyLMXZPOVKHHCNQS-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.05
Rot. Bonds4

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 145324954) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-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)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID145324954
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1NC1N=C(c2c[nH]c3ncc(F)cc23)Nc2ccccc21
InChIInChI=1S/C24H24FN5O2/c25-14-9-16-17(11-27-21(16)26-10-14)23-28-18-4-2-1-3-15(18)22(30-23)29-20-13-7-5-12(6-8-13)19(20)24(31)32/h1-4,9-13,19-20,22,29H,5-8H2,(H,26,27)(H,28,30)(H,31,32)
InChIKeyLMXZPOVKHHCNQS-UHFFFAOYSA-N
XLogP4.05
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[6-(1-benzothiophen-2-yl)-5-fluoro-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 129228996
(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941696
(2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115562
(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158691001
3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976346
(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388701
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941678
(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-8-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115546
3-[[6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228683
3-[[8-carbamoyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228764
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228669
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228926

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-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)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 145324954) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-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)-1,4-dihydroquinazolin-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)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1NC1N=C(c2c[nH]c3ncc(F)cc23)Nc2ccccc21.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is LMXZPOVKHHCNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-14-9-16-17(11-27-21(16)26-10-14)23-28-18-4-2-1-3-15(18)22(30-23)29-20-13-7-5-12(6-8-13)19(20)24(31)32/h1-4,9-13,19-20,22,29H,5-8H2,(H,26,27)(H,28,30)(H,31,32).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydroquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 145324954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).