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

C26H20N6O2S2 — CID 78044017

IUPAC8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)s1
InChIInChI=1S/C26H20N6O2S2/c1-15(31-23-22-24(29-13-28-23)35-14-30-22)19-11-16-7-6-10-18(20-12-27-26(34-2)36-20)21(16)25(33)32(19)17-8-4-3-5-9-17/h3-15H,1-2H3,(H,28,29,31)
InChIKeySNFYNXMRJGZBHK-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.70
Rot. Bonds6

About 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

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 (PubChem CID 78044017) has the molecular formula C26H20N6O2S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID78044017
Molecular FormulaC26H20N6O2S2
Molecular Weight512.62 g/mol
Exact Mass512.11
IUPAC Name8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)s1
InChIInChI=1S/C26H20N6O2S2/c1-15(31-23-22-24(29-13-28-23)35-14-30-22)19-11-16-7-6-10-18(20-12-27-26(34-2)36-20)21(16)25(33)32(19)17-8-4-3-5-9-17/h3-15H,1-2H3,(H,28,29,31)
InChIKeySNFYNXMRJGZBHK-UHFFFAOYSA-N
XLogP5.70
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044005
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-[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-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241477
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-(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-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 89395504
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
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
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)s1.
What is the InChIKey of 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?
The InChIKey is SNFYNXMRJGZBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2S2/c1-15(31-23-22-24(29-13-28-23)35-14-30-22)19-11-16-7-6-10-18(20-12-27-26(34-2)36-20)21(16)25(33)32(19)17-8-4-3-5-9-17/h3-15H,1-2H3,(H,28,29,31).
What are the key properties of 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?
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 has a molecular weight of 512.62 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78044017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).