2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one

C28H24FN7O — CID 144543987

IUPAC2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one
SMILESCCc1cc2cccc(-c3cncc(C)c3)c2c(=O)n1-c1cccc(F)c1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C23H19FN2O.C5H5N5/c1-3-19-11-16-6-4-9-21(17-10-15(2)13-25-14-17)22(16)23(27)26(19)20-8-5-7-18(24)12-20;6-1-3-2-9-5(8)10-4(3)7/h4-14H,3H2,1-2H3;2H,(H4,7,8,9,10)
InChIKeySYJZXELHJHDAHD-UHFFFAOYSA-N
MW493.55 g/mol
LogP4.58
Rot. Bonds3

About 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one

2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one (PubChem CID 144543987) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one.

Molecular Properties

Compound Name2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one
PubChem CID144543987
Molecular FormulaC28H24FN7O
Molecular Weight493.55 g/mol
Exact Mass493.20
IUPAC Name2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one
SMILESCCc1cc2cccc(-c3cncc(C)c3)c2c(=O)n1-c1cccc(F)c1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C23H19FN2O.C5H5N5/c1-3-19-11-16-6-4-9-21(17-10-15(2)13-25-14-17)22(16)23(27)26(19)20-8-5-7-18(24)12-20;6-1-3-2-9-5(8)10-4(3)7/h4-14H,3H2,1-2H3;2H,(H4,7,8,9,10)
InChIKeySYJZXELHJHDAHD-UHFFFAOYSA-N
XLogP4.58
TPSA136.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
CID 144514649
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-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543869
3-ethyl-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;pyrido[3,2-d]pyrimidine-2,4-diamine
CID 144514840
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(5-methoxypyrimidin-2-yl)-2-phenylisoquinolin-1-one
CID 144543603
2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methylphenyl)-3-phenylquinazolin-4-one
CID 144954835
3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 144543827
2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
2-amino-4-[1-[3-(3-fluorophenyl)-5-(2-methylpyrimidin-5-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493957
ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066

Frequently Asked Questions

What is the IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one?
The IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one (CID 144543987) is 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one.
What is the SMILES notation for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one?
The canonical SMILES for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one is CCc1cc2cccc(-c3cncc(C)c3)c2c(=O)n1-c1cccc(F)c1.N#Cc1cnc(N)nc1N.
What is the InChIKey of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one?
The InChIKey is SYJZXELHJHDAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O.C5H5N5/c1-3-19-11-16-6-4-9-21(17-10-15(2)13-25-14-17)22(16)23(27)26(19)20-8-5-7-18(24)12-20;6-1-3-2-9-5(8)10-4(3)7/h4-14H,3H2,1-2H3;2H,(H4,7,8,9,10).
What are the key properties of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one?
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one has a molecular weight of 493.55 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one is sourced from PubChem (CID 144543987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).