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

C29H21F3N6O2S — CID 78044028

IUPAC8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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)cc1C(F)(F)F
InChIInChI=1S/C29H21F3N6O2S/c1-16(37-25-24-27(35-14-34-25)41-15-36-24)22-12-17-7-6-10-20(18-11-21(29(30,31)32)26(40-2)33-13-18)23(17)28(39)38(22)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,34,35,37)
InChIKeyWCFVSHBVUAMIGC-UHFFFAOYSA-N
MW574.59 g/mol
LogP6.65
Rot. Bonds6

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

8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78044028) has the molecular formula C29H21F3N6O2S and a molecular weight of 574.59 g/mol. Its IUPAC name is 8-[6-methoxy-5-(trifluoromethyl)-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-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID78044028
Molecular FormulaC29H21F3N6O2S
Molecular Weight574.59 g/mol
Exact Mass574.14
IUPAC Name8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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)cc1C(F)(F)F
InChIInChI=1S/C29H21F3N6O2S/c1-16(37-25-24-27(35-14-34-25)41-15-36-24)22-12-17-7-6-10-20(18-11-21(29(30,31)32)26(40-2)33-13-18)23(17)28(39)38(22)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,34,35,37)
InChIKeyWCFVSHBVUAMIGC-UHFFFAOYSA-N
XLogP6.65
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide
CID 162667772
US20250026766, Example 24
CID 172224356
N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-4-carboxamide
CID 11606684
N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide
CID 11606685
3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58801450
N-(3-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl](cyclopropyl)amino}phenyl)-3-(trifluoromethoxy)benzamide
CID 59506939
N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 69310956
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

Frequently Asked Questions

What is the IUPAC name of 8-[6-methoxy-5-(trifluoromethyl)-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-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 78044028) is 8-[6-methoxy-5-(trifluoromethyl)-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-5-(trifluoromethyl)-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-5-(trifluoromethyl)-3-pyridinyl]-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)cc1C(F)(F)F.
What is the InChIKey of 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is WCFVSHBVUAMIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O2S/c1-16(37-25-24-27(35-14-34-25)41-15-36-24)22-12-17-7-6-10-20(18-11-21(29(30,31)32)26(40-2)33-13-18)23(17)28(39)38(22)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,34,35,37).
What are the key properties of 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 574.59 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78044028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).