8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C28H22N6O2S — CID 78044005

IUPAC8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ccc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C28H22N6O2S/c1-17(33-26-25-27(31-15-30-26)37-16-32-25)22-13-18-7-6-10-21(19-11-12-23(36-2)29-14-19)24(18)28(35)34(22)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,30,31,33)
InChIKeyGNKGUOYLXQLSIA-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.63
Rot. Bonds6

About 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78044005) has the molecular formula C28H22N6O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID78044005
Molecular FormulaC28H22N6O2S
Molecular Weight506.59 g/mol
Exact Mass506.15
IUPAC Name8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ccc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C28H22N6O2S/c1-17(33-26-25-27(31-15-30-26)37-16-32-25)22-13-18-7-6-10-21(19-11-12-23(36-2)29-14-19)24(18)28(35)34(22)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,30,31,33)
InChIKeyGNKGUOYLXQLSIA-UHFFFAOYSA-N
XLogP5.63
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-(5-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235801
2-phenyl-8-pyridin-4-yl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043962
8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044017
8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043991
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-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride
CID 159794404
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241477
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235926
2-phenyl-8-(1-propan-2-ylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241456
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235900
8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 89395504

Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 78044005) is 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is COc1ccc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.
What is the InChIKey of 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is GNKGUOYLXQLSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2S/c1-17(33-26-25-27(31-15-30-26)37-16-32-25)22-13-18-7-6-10-21(19-11-12-23(36-2)29-14-19)24(18)28(35)34(22)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,30,31,33).
What are the key properties of 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 506.59 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78044005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).