8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C111H85N23O5S4 — CID 158755020

IUPAC8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cccnc3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncnc3)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C28H22N6O2S.C28H22N6OS.C28H21N5OS.C27H20N6OS/c1-17(33-26-25-23(11-12-29-26)37-16-32-25)22-13-18-7-6-10-21(19-14-30-28(36-2)31-15-19)24(18)27(35)34(22)20-8-4-3-5-9-20;1-17(33-27-26-24(11-12-29-27)36-16-32-26)23-13-19-7-6-10-22(20-14-30-18(2)31-15-20)25(19)28(35)34(23)21-8-4-3-5-9-21;1-18(32-27-26-24(12-14-30-27)35-17-31-26)23-15-19-7-5-11-22(20-8-6-13-29-16-20)25(19)28(34)33(23)21-9-3-2-4-10-21;1-17(32-26-25-23(10-11-30-26)35-16-31-25)22-12-18-6-5-9-21(19-13-28-15-29-14-19)24(18)27(34)33(22)20-7-3-2-4-8-20/h3-17H,1-2H3,(H,29,33);3-17H,1-2H3,(H,29,33);2-18H,1H3,(H,30,32);2-17H,1H3,(H,30,32)/t2*17-;18-;17-/m0000/s1
InChIKeyINYNJSYBBJVOAY-HVEGIXSXSA-N
MW1949.32 g/mol
LogP23.42
Rot. Bonds21

About 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 158755020) has the molecular formula C111H85N23O5S4 and a molecular weight of 1949.32 g/mol. Its IUPAC name is 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID158755020
Molecular FormulaC111H85N23O5S4
Molecular Weight1949.32 g/mol
Exact Mass1947.60
IUPAC Name8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cccnc3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncnc3)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C28H22N6O2S.C28H22N6OS.C28H21N5OS.C27H20N6OS/c1-17(33-26-25-23(11-12-29-26)37-16-32-25)22-13-18-7-6-10-21(19-14-30-28(36-2)31-15-19)24(18)27(35)34(22)20-8-4-3-5-9-20;1-17(33-27-26-24(11-12-29-27)36-16-32-26)23-13-19-7-6-10-22(20-14-30-18(2)31-15-20)25(19)28(35)34(23)21-8-4-3-5-9-21;1-18(32-27-26-24(12-14-30-27)35-17-31-26)23-15-19-7-5-11-22(20-8-6-13-29-16-20)25(19)28(34)33(23)21-9-3-2-4-10-21;1-17(32-26-25-23(10-11-30-26)35-16-31-25)22-12-18-6-5-9-21(19-13-28-15-29-14-19)24(18)27(34)33(22)20-7-3-2-4-8-20/h3-17H,1-2H3,(H,29,33);3-17H,1-2H3,(H,29,33);2-18H,1H3,(H,30,32);2-17H,1H3,(H,30,32)/t2*17-;18-;17-/m0000/s1
InChIKeyINYNJSYBBJVOAY-HVEGIXSXSA-N
XLogP23.42
TPSA338.70 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001949.32
LogP ≤ 523.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one with MolForge

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Related Compounds

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-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235817
8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235818
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
2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235906
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-(6-Fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043965
8-(5-Fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043966
2-Phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)pyridin-4-yl]isoquinolin-1-one
CID 78044001
2-(3-Fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044024
3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 157098388
6-(4-methyl-3-pyridinyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine;N-[2-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]acetamide;N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]acetamide;7-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]pyrimidin-2-amine;5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 157193776

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 158755020) is 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cccnc3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncnc3)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.
What is the InChIKey of 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is INYNJSYBBJVOAY-HVEGIXSXSA-N. The full InChI is InChI=1S/C28H22N6O2S.C28H22N6OS.C28H21N5OS.C27H20N6OS/c1-17(33-26-25-23(11-12-29-26)37-16-32-25)22-13-18-7-6-10-21(19-14-30-28(36-2)31-15-19)24(18)27(35)34(22)20-8-4-3-5-9-20;1-17(33-27-26-24(11-12-29-27)36-16-32-26)23-13-19-7-6-10-22(20-14-30-18(2)31-15-20)25(19)28(35)34(23)21-8-4-3-5-9-21;1-18(32-27-26-24(12-14-30-27)35-17-31-26)23-15-19-7-5-11-22(20-8-6-13-29-16-20)25(19)28(34)33(23)21-9-3-2-4-10-21;1-17(32-26-25-23(10-11-30-26)35-16-31-25)22-12-18-6-5-9-21(19-13-28-15-29-14-19)24(18)27(34)33(22)20-7-3-2-4-8-20/h3-17H,1-2H3,(H,29,33);3-17H,1-2H3,(H,29,33);2-18H,1H3,(H,30,32);2-17H,1H3,(H,30,32)/t2*17-;18-;17-/m0000/s1.
What are the key properties of 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1949.32 g/mol, XLogP of 23.42, 21 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridin-3-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 158755020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).