2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C28H23N7O2 — CID 78047199

IUPAC2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cccc(=O)n3C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O2/c1-17(32-26-19(15-29)16-31-28(30)33-26)23-14-18-8-6-11-21(22-12-7-13-24(36)34(22)2)25(18)27(37)35(23)20-9-4-3-5-10-20/h3-14,16-17H,1-2H3,(H3,30,31,32,33)
InChIKeySYAMLXOBYPQQPR-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.77
Rot. Bonds5

About 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047199) has the molecular formula C28H23N7O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047199
Molecular FormulaC28H23N7O2
Molecular Weight489.54 g/mol
Exact Mass489.19
IUPAC Name2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cccc(=O)n3C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O2/c1-17(32-26-19(15-29)16-31-28(30)33-26)23-14-18-8-6-11-21(22-12-7-13-24(36)34(22)2)25(18)27(37)35(23)20-9-4-3-5-10-20/h3-14,16-17H,1-2H3,(H3,30,31,32,33)
InChIKeySYAMLXOBYPQQPR-UHFFFAOYSA-N
XLogP3.77
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
2-amino-4-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71275980
2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047056
2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276040
2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275977
2-amino-4-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 78047126
N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide
CID 78047127
2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118687424
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047137

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047199) is 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cccc(=O)n3C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is SYAMLXOBYPQQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2/c1-17(32-26-19(15-29)16-31-28(30)33-26)23-14-18-8-6-11-21(22-12-7-13-24(36)34(22)2)25(18)27(37)35(23)20-9-4-3-5-10-20/h3-14,16-17H,1-2H3,(H3,30,31,32,33).
What are the key properties of 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 489.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).