3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

C31H27N7O2S — CID 78060360

IUPAC3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4cnc(C)s4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C31H27N7O2S/c1-18(36-29-24(16-35-31(32)37-29)26-17-34-19(2)41-26)25-14-21-8-7-11-23(20-12-13-33-27(15-20)40-3)28(21)30(39)38(25)22-9-5-4-6-10-22/h4-18H,1-3H3,(H3,32,35,36,37)
InChIKeySGDZNDAYKUZFRR-UHFFFAOYSA-N
MW561.67 g/mol
LogP6.04
Rot. Bonds7

About 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 78060360) has the molecular formula C31H27N7O2S and a molecular weight of 561.67 g/mol. Its IUPAC name is 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID78060360
Molecular FormulaC31H27N7O2S
Molecular Weight561.67 g/mol
Exact Mass561.19
IUPAC Name3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4cnc(C)s4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C31H27N7O2S/c1-18(36-29-24(16-35-31(32)37-29)26-17-34-19(2)41-26)25-14-21-8-7-11-23(20-12-13-33-27(15-20)40-3)28(21)30(39)38(25)22-9-5-4-6-10-22/h4-18H,1-3H3,(H3,32,35,36,37)
InChIKeySGDZNDAYKUZFRR-UHFFFAOYSA-N
XLogP6.04
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060140
3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71273813
2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 118493648
2-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 71291808
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047056
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252
2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493920
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
2-amino-4-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71275980
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)isoquinolin-1-one
CID 161449961
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 78060360) is 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4cnc(C)s4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is SGDZNDAYKUZFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O2S/c1-18(36-29-24(16-35-31(32)37-29)26-17-34-19(2)41-26)25-14-21-8-7-11-23(20-12-13-33-27(15-20)40-3)28(21)30(39)38(25)22-9-5-4-6-10-22/h4-18H,1-3H3,(H3,32,35,36,37).
What are the key properties of 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 561.67 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 78060360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).