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

C23H17ClFN5OS — CID 78043996

IUPAC8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one
SMILESCc1nc2c(NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ncnc2s1
InChIInChI=1S/C23H17ClFN5OS/c1-12(28-21-20-22(27-11-26-21)32-13(2)29-20)18-9-14-5-3-8-17(24)19(14)23(31)30(18)16-7-4-6-15(25)10-16/h3-12H,1-2H3,(H,26,27,28)
InChIKeyGBJRSCKKTFCANP-UHFFFAOYSA-N
MW465.94 g/mol
LogP5.66
Rot. Bonds4

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

8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one (PubChem CID 78043996) has the molecular formula C23H17ClFN5OS and a molecular weight of 465.94 g/mol. Its IUPAC name is 8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one
PubChem CID78043996
Molecular FormulaC23H17ClFN5OS
Molecular Weight465.94 g/mol
Exact Mass465.08
IUPAC Name8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one
SMILESCc1nc2c(NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ncnc2s1
InChIInChI=1S/C23H17ClFN5OS/c1-12(28-21-20-22(27-11-26-21)32-13(2)29-20)18-9-14-5-3-8-17(24)19(14)23(31)30(18)16-7-4-6-15(25)10-16/h3-12H,1-2H3,(H,26,27,28)
InChIKeyGBJRSCKKTFCANP-UHFFFAOYSA-N
XLogP5.66
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 55.66
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
N-[(3-chlorophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 16033232
5-Chloro-3-(2-fluorophenyl)-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10114067
3-Biphenyl-2-yl-5-chloro-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10141582
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
N-[(2-chlorophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 16033236
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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one (CID 78043996) is 8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one is Cc1nc2c(NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ncnc2s1.
What is the InChIKey of 8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one?
The InChIKey is GBJRSCKKTFCANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5OS/c1-12(28-21-20-22(27-11-26-21)32-13(2)29-20)18-9-14-5-3-8-17(24)19(14)23(31)30(18)16-7-4-6-15(25)10-16/h3-12H,1-2H3,(H,26,27,28).
What are the key properties of 8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one?
8-chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one has a molecular weight of 465.94 g/mol, XLogP of 5.66, 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-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 78043996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).