8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid

C56H40BClF6N12O4S2 — CID 162131880

IUPAC8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3ccnc(C(F)(F)F)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.OB(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C28H19F3N6OS.C22H16ClN5OS.C6H5BF3NO2/c1-16(36-25-24-26(34-14-33-25)39-15-35-24)21-12-18-6-5-9-20(17-10-11-32-22(13-17)28(29,30)31)23(18)27(38)37(21)19-7-3-2-4-8-19;1-13(27-20-19-21(25-11-24-20)30-12-26-19)17-10-14-6-5-9-16(23)18(14)22(29)28(17)15-7-3-2-4-8-15;8-6(9,10)5-3-4(7(12)13)1-2-11-5/h2-16H,1H3,(H,33,34,36);2-13H,1H3,(H,24,25,27);1-3,12-13H/t16-;13-;/m00./s1
InChIKeyZITQJANWEWFYCD-FCUVVQNASA-N
MW1169.40 g/mol
LogP11.64
Rot. Bonds10

About 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid

8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid (PubChem CID 162131880) has the molecular formula C56H40BClF6N12O4S2 and a molecular weight of 1169.40 g/mol. Its IUPAC name is 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
PubChem CID162131880
Molecular FormulaC56H40BClF6N12O4S2
Molecular Weight1169.40 g/mol
Exact Mass1168.24
IUPAC Name8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3ccnc(C(F)(F)F)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.OB(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C28H19F3N6OS.C22H16ClN5OS.C6H5BF3NO2/c1-16(36-25-24-26(34-14-33-25)39-15-35-24)21-12-18-6-5-9-20(17-10-11-32-22(13-17)28(29,30)31)23(18)27(38)37(21)19-7-3-2-4-8-19;1-13(27-20-19-21(25-11-24-20)30-12-26-19)17-10-14-6-5-9-16(23)18(14)22(29)28(17)15-7-3-2-4-8-15;8-6(9,10)5-3-4(7(12)13)1-2-11-5/h2-16H,1H3,(H,33,34,36);2-13H,1H3,(H,24,25,27);1-3,12-13H/t16-;13-;/m00./s1
InChIKeyZITQJANWEWFYCD-FCUVVQNASA-N
XLogP11.64
TPSA211.64 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.40
LogP ≤ 511.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid with MolForge

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Related Compounds

2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 172419732
(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 58327852
[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 69097772
2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)pyridin-3-yl]isoquinolin-1-one
CID 71235783
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235845
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one
CID 71235873
2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)pyridin-4-yl]isoquinolin-1-one
CID 71235880
8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235926
8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71241445
[8-Chloro-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 77602946
2-Phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one
CID 78043938
8-Chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043979

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid?
The IUPAC name of 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid (CID 162131880) is 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid.
What is the SMILES notation for 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid?
The canonical SMILES for 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid is C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3ccnc(C(F)(F)F)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.OB(O)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid?
The InChIKey is ZITQJANWEWFYCD-FCUVVQNASA-N. The full InChI is InChI=1S/C28H19F3N6OS.C22H16ClN5OS.C6H5BF3NO2/c1-16(36-25-24-26(34-14-33-25)39-15-35-24)21-12-18-6-5-9-20(17-10-11-32-22(13-17)28(29,30)31)23(18)27(38)37(21)19-7-3-2-4-8-19;1-13(27-20-19-21(25-11-24-20)30-12-26-19)17-10-14-6-5-9-16(23)18(14)22(29)28(17)15-7-3-2-4-8-15;8-6(9,10)5-3-4(7(12)13)1-2-11-5/h2-16H,1H3,(H,33,34,36);2-13H,1H3,(H,24,25,27);1-3,12-13H/t16-;13-;/m00./s1.
What are the key properties of 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid?
8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid has a molecular weight of 1169.40 g/mol, XLogP of 11.64, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid is sourced from PubChem (CID 162131880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).