2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one

C28H25N7OS — CID 144543869

IUPAC2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3ccnc(SC)c3)c2c(=O)n1-c1ccccc1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C23H20N2OS.C5H5N5/c1-3-18-14-17-8-7-11-20(16-12-13-24-21(15-16)27-2)22(17)23(26)25(18)19-9-5-4-6-10-19;6-1-3-2-9-5(8)10-4(3)7/h4-15H,3H2,1-2H3;2H,(H4,7,8,9,10)
InChIKeyFAHFXKDGAUIMFH-UHFFFAOYSA-N
MW507.62 g/mol
LogP4.85
Rot. Bonds4

About 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one

2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 144543869) has the molecular formula C28H25N7OS and a molecular weight of 507.62 g/mol. Its IUPAC name is 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID144543869
Molecular FormulaC28H25N7OS
Molecular Weight507.62 g/mol
Exact Mass507.18
IUPAC Name2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3ccnc(SC)c3)c2c(=O)n1-c1ccccc1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C23H20N2OS.C5H5N5/c1-3-18-14-17-8-7-11-20(16-12-13-24-21(15-16)27-2)22(17)23(26)25(18)19-9-5-4-6-10-19;6-1-3-2-9-5(8)10-4(3)7/h4-15H,3H2,1-2H3;2H,(H4,7,8,9,10)
InChIKeyFAHFXKDGAUIMFH-UHFFFAOYSA-N
XLogP4.85
TPSA136.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(5-methoxypyrimidin-2-yl)-2-phenylisoquinolin-1-one
CID 144543603
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one
CID 144543987
2,4-diaminopyrimidine-5-carbonitrile;ethane;3-ethyl-2-(3-fluorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
CID 144543812
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
CID 144514649
2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methylphenyl)-3-phenylquinazolin-4-one
CID 144954835
ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796
2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one
CID 144954589
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
2-amino-4-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71275980

Frequently Asked Questions

What is the IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 144543869) is 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one is CCc1cc2cccc(-c3ccnc(SC)c3)c2c(=O)n1-c1ccccc1.N#Cc1cnc(N)nc1N.
What is the InChIKey of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is FAHFXKDGAUIMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS.C5H5N5/c1-3-18-14-17-8-7-11-20(16-12-13-24-21(15-16)27-2)22(17)23(26)25(18)19-9-5-4-6-10-19;6-1-3-2-9-5(8)10-4(3)7/h4-15H,3H2,1-2H3;2H,(H4,7,8,9,10).
What are the key properties of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 507.62 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144543869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).