8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C22H15ClFN5OS — CID 78043979

IUPAC8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H15ClFN5OS/c1-12(28-20-19-21(26-10-25-20)31-11-27-19)17-8-13-4-2-7-16(23)18(13)22(30)29(17)15-6-3-5-14(24)9-15/h2-12H,1H3,(H,25,26,28)
InChIKeyPQQXPGFIFKUJTB-UHFFFAOYSA-N
MW451.91 g/mol
LogP5.36
Rot. Bonds4

About 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78043979) has the molecular formula C22H15ClFN5OS and a molecular weight of 451.91 g/mol. Its IUPAC name is 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID78043979
Molecular FormulaC22H15ClFN5OS
Molecular Weight451.91 g/mol
Exact Mass451.07
IUPAC Name8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H15ClFN5OS/c1-12(28-20-19-21(26-10-25-20)31-11-27-19)17-8-13-4-2-7-16(23)18(13)22(30)29(17)15-6-3-5-14(24)9-15/h2-12H,1H3,(H,25,26,28)
InChIKeyPQQXPGFIFKUJTB-UHFFFAOYSA-N
XLogP5.36
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Duvelisib
CID 50905713
3,5-Dichloro-4-(7-(4-(trifluoromethyl)phenylamino)thiazolo[5,4-d]pyrimidin-2-ylamino)benzamide
CID 44569738
Ipi-145;ink1197
CID 58008990
Duvelisib Hydrate
CID 137528190
5-Chloro-3-(2-fluorophenyl)-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10114067
3-(2-Chlorophenyl)-5-methyl-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10203280
5-Chloro-2-(9H-purin-6-ylsulfanylmethyl)-3-o-tolyl-3H-quinazolin-4-one
CID 10296641
8-Chloro-3-[1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 77831021
5-chloro-8-fluoro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118572500
3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118573778
3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118573839
3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one
CID 118573916

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 78043979) is 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is CC(Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is PQQXPGFIFKUJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5OS/c1-12(28-20-19-21(26-10-25-20)31-11-27-19)17-8-13-4-2-7-16(23)18(13)22(30)29(17)15-6-3-5-14(24)9-15/h2-12H,1H3,(H,25,26,28).
What are the key properties of 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 451.91 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78043979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).