8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C78H67N19O4S3 — CID 158288325

IUPAC8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC.CC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccnnc3)c2c1=O.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncc(N)c3)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C28H22N6OS.C25H19N7O2S.C24H22N6OS.CH4/c1-17(33-27-26-24(10-11-31-27)36-16-32-26)23-13-18-6-5-9-22(19-12-20(29)15-30-14-19)25(18)28(35)34(23)21-7-3-2-4-8-21;1-14(30-24-23-20(6-8-26-24)35-13-29-23)19-10-16-4-3-5-18(17-11-27-15(2)28-12-17)22(16)25(33)32(19)21-7-9-34-31-21;1-14(2)30-19(15(3)29-23-22-20(8-9-25-23)32-13-26-22)11-16-5-4-6-18(21(16)24(30)31)17-7-10-27-28-12-17;/h2-17H,29H2,1H3,(H,31,33);3-14H,1-2H3,(H,26,30);4-15H,1-3H3,(H,25,29);1H4/t17-;14-;15-;/m000./s1
InChIKeyGLBBJMNURVVXLW-RGIRGFNJSA-N
MW1430.72 g/mol
LogP16.59
Rot. Bonds15

About 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 158288325) has the molecular formula C78H67N19O4S3 and a molecular weight of 1430.72 g/mol. Its IUPAC name is 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID158288325
Molecular FormulaC78H67N19O4S3
Molecular Weight1430.72 g/mol
Exact Mass1429.48
IUPAC Name8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC.CC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccnnc3)c2c1=O.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncc(N)c3)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C28H22N6OS.C25H19N7O2S.C24H22N6OS.CH4/c1-17(33-27-26-24(10-11-31-27)36-16-32-26)23-13-18-6-5-9-22(19-12-20(29)15-30-14-19)25(18)28(35)34(23)21-7-3-2-4-8-21;1-14(30-24-23-20(6-8-26-24)35-13-29-23)19-10-16-4-3-5-18(17-11-27-15(2)28-12-17)22(16)25(33)32(19)21-7-9-34-31-21;1-14(2)30-19(15(3)29-23-22-20(8-9-25-23)32-13-26-22)11-16-5-4-6-18(21(16)24(30)31)17-7-10-27-28-12-17;/h2-17H,29H2,1H3,(H,31,33);3-14H,1-2H3,(H,26,30);4-15H,1-3H3,(H,25,29);1H4/t17-;14-;15-;/m000./s1
InChIKeyGLBBJMNURVVXLW-RGIRGFNJSA-N
XLogP16.59
TPSA295.93 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.72
LogP ≤ 516.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-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

3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 157281490
1-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one
CID 160902476
8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235894
8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235895
8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241488
8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241495
8-(2-Methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044013
8-(2-Methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044014
8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-pyridin-2-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one
CID 157080238
2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one
CID 157331500
8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 157376885
2-methyl-1,3-benzothiazole;1-methylimidazole;2-methylnaphthalene;3-methyl-1,2-oxazole;2-methyl-1-oxidopyridin-1-ium;2-methylpyrazine;4-methyl-1H-pyrazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;2-methyl-1,3,4-thiadiazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole
CID 157757039

Frequently Asked Questions

What is the IUPAC name of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 158288325) is 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is C.CC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccnnc3)c2c1=O.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncc(N)c3)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1.
What is the InChIKey of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is GLBBJMNURVVXLW-RGIRGFNJSA-N. The full InChI is InChI=1S/C28H22N6OS.C25H19N7O2S.C24H22N6OS.CH4/c1-17(33-27-26-24(10-11-31-27)36-16-32-26)23-13-18-6-5-9-22(19-12-20(29)15-30-14-19)25(18)28(35)34(23)21-7-3-2-4-8-21;1-14(30-24-23-20(6-8-26-24)35-13-29-23)19-10-16-4-3-5-18(17-11-27-15(2)28-12-17)22(16)25(33)32(19)21-7-9-34-31-21;1-14(2)30-19(15(3)29-23-22-20(8-9-25-23)32-13-26-22)11-16-5-4-6-18(21(16)24(30)31)17-7-10-27-28-12-17;/h2-17H,29H2,1H3,(H,31,33);3-14H,1-2H3,(H,26,30);4-15H,1-3H3,(H,25,29);1H4/t17-;14-;15-;/m000./s1.
What are the key properties of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1430.72 g/mol, XLogP of 16.59, 15 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;methane;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 158288325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).