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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one

C107H87N23O8S4 — CID 159649255

IUPAC8-(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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one
SMILESCC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccc(=O)n(C)c3)c2c1=O.COc1ncc(-c2cccc3cc([C@H](C)Nc4ccnc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1.C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H22N6O2S.C28H21N5OS.C26H25N5O2S.C25H19N7O3S/c1-17(33-22-11-12-29-26-25(22)32-16-37-26)23-13-18-7-6-10-21(19-14-30-28(36-2)31-15-19)24(18)27(35)34(23)20-8-4-3-5-9-20;1-18(14-23-27-25(11-12-29-23)35-17-30-27)24-15-19-6-5-9-22(20-10-13-31-32-16-20)26(19)28(34)33(24)21-7-3-2-4-8-21;1-15(2)31-20(16(3)29-25-24-21(10-11-27-25)34-14-28-24)12-17-6-5-7-19(23(17)26(31)33)18-8-9-22(32)30(4)13-18;1-14(30-23-22-19(6-8-26-23)36-13-29-22)18-10-15-4-3-5-17(16-11-27-25(34-2)28-12-16)21(15)24(33)32(18)20-7-9-35-31-20/h3-17H,1-2H3,(H,29,33);2-13,15-18H,14H2,1H3;5-16H,1-4H3,(H,27,29);3-14H,1-2H3,(H,26,30)/t17-;18-;16-;14-/m0100/s1
InChIKeyMRIWFAZYKQDNBC-PITJTOKNSA-N
MW1951.29 g/mol
LogP21.18
Rot. Bonds22

About 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one

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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one (PubChem CID 159649255) has the molecular formula C107H87N23O8S4 and a molecular weight of 1951.29 g/mol. Its IUPAC name is 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one
PubChem CID159649255
Molecular FormulaC107H87N23O8S4
Molecular Weight1951.29 g/mol
Exact Mass1949.60
IUPAC Name8-(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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one
SMILESCC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccc(=O)n(C)c3)c2c1=O.COc1ncc(-c2cccc3cc([C@H](C)Nc4ccnc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1.C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H22N6O2S.C28H21N5OS.C26H25N5O2S.C25H19N7O3S/c1-17(33-22-11-12-29-26-25(22)32-16-37-26)23-13-18-7-6-10-21(19-14-30-28(36-2)31-15-19)24(18)27(35)34(23)20-8-4-3-5-9-20;1-18(14-23-27-25(11-12-29-23)35-17-30-27)24-15-19-6-5-9-22(20-10-13-31-32-16-20)26(19)28(34)33(24)21-7-3-2-4-8-21;1-15(2)31-20(16(3)29-25-24-21(10-11-27-25)34-14-28-24)12-17-6-5-7-19(23(17)26(31)33)18-8-9-22(32)30(4)13-18;1-14(30-23-22-19(6-8-26-23)36-13-29-22)18-10-15-4-3-5-17(16-11-27-25(34-2)28-12-16)21(15)24(33)32(18)20-7-9-35-31-20/h3-17H,1-2H3,(H,29,33);2-13,15-18H,14H2,1H3;5-16H,1-4H3,(H,27,29);3-14H,1-2H3,(H,26,30)/t17-;18-;16-;14-/m0100/s1
InChIKeyMRIWFAZYKQDNBC-PITJTOKNSA-N
XLogP21.18
TPSA371.04 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001951.29
LogP ≤ 521.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Analyze 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one?
The IUPAC name of 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one (CID 159649255) is 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one.
What is the SMILES notation for 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one?
The canonical SMILES for 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one is CC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccc(=O)n(C)c3)c2c1=O.COc1ncc(-c2cccc3cc([C@H](C)Nc4ccnc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1.C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one?
The InChIKey is MRIWFAZYKQDNBC-PITJTOKNSA-N. The full InChI is InChI=1S/C28H22N6O2S.C28H21N5OS.C26H25N5O2S.C25H19N7O3S/c1-17(33-22-11-12-29-26-25(22)32-16-37-26)23-13-18-7-6-10-21(19-14-30-28(36-2)31-15-19)24(18)27(35)34(23)20-8-4-3-5-9-20;1-18(14-23-27-25(11-12-29-23)35-17-30-27)24-15-19-6-5-9-22(20-10-13-31-32-16-20)26(19)28(34)33(24)21-7-3-2-4-8-21;1-15(2)31-20(16(3)29-25-24-21(10-11-27-25)34-14-28-24)12-17-6-5-7-19(23(17)26(31)33)18-8-9-22(32)30(4)13-18;1-14(30-23-22-19(6-8-26-23)36-13-29-22)18-10-15-4-3-5-17(16-11-27-25(34-2)28-12-16)21(15)24(33)32(18)20-7-9-35-31-20/h3-17H,1-2H3,(H,29,33);2-13,15-18H,14H2,1H3;5-16H,1-4H3,(H,27,29);3-14H,1-2H3,(H,26,30)/t17-;18-;16-;14-/m0100/s1.
What are the key properties of 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one?
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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one has a molecular weight of 1951.29 g/mol, XLogP of 21.18, 22 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-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;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one is sourced from PubChem (CID 159649255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).