3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one

C22H15ClFN5O — CID 91287856

IUPAC3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one
SMILESO=c1c(-c2ccccc2Cl)c(CCc2ncnc3[nH]ncc23)[nH]c2cccc(F)c12
InChIInChI=1S/C22H15ClFN5O/c23-14-5-2-1-4-12(14)19-18(28-17-7-3-6-15(24)20(17)21(19)30)9-8-16-13-10-27-29-22(13)26-11-25-16/h1-7,10-11H,8-9H2,(H,28,30)(H,25,26,27,29)
InChIKeyJUZAUOLREREQGJ-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.44
Rot. Bonds4

About 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one

3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one (PubChem CID 91287856) has the molecular formula C22H15ClFN5O and a molecular weight of 419.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one
PubChem CID91287856
Molecular FormulaC22H15ClFN5O
Molecular Weight419.85 g/mol
Exact Mass419.09
IUPAC Name3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one
SMILESO=c1c(-c2ccccc2Cl)c(CCc2ncnc3[nH]ncc23)[nH]c2cccc(F)c12
InChIInChI=1S/C22H15ClFN5O/c23-14-5-2-1-4-12(14)19-18(28-17-7-3-6-15(24)20(17)21(19)30)9-8-16-13-10-27-29-22(13)26-11-25-16/h1-7,10-11H,8-9H2,(H,28,30)(H,25,26,27,29)
InChIKeyJUZAUOLREREQGJ-UHFFFAOYSA-N
XLogP4.44
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 46879458
4-chloro-N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883711
N-[3-[5-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 139372101
US10272074, Example 457
CID 42099541
4-chloro-N-(4-fluorophenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7423437
US10272074, Example 55
CID 44891823
US10030016, Example 304
CID 68161358
2-amino-N-[(1S)-1-[5-chloro-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002676
2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002720
US10272074, Example 139
CID 122457414
US10272074, Example 93
CID 122457894
US10272074, Example 123
CID 122458316

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one (CID 91287856) is 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one is O=c1c(-c2ccccc2Cl)c(CCc2ncnc3[nH]ncc23)[nH]c2cccc(F)c12.
What is the InChIKey of 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one?
The InChIKey is JUZAUOLREREQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O/c23-14-5-2-1-4-12(14)19-18(28-17-7-3-6-15(24)20(17)21(19)30)9-8-16-13-10-27-29-22(13)26-11-25-16/h1-7,10-11H,8-9H2,(H,28,30)(H,25,26,27,29).
What are the key properties of 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one?
3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one has a molecular weight of 419.85 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one is sourced from PubChem (CID 91287856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).