3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one

C26H22IN7O2 — CID 71283716

IUPAC3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc(CCNc4nc(N)ncc4I)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C26H22IN7O2/c1-36-26-31-13-17(14-32-26)20-9-5-6-16-12-19(10-11-29-23-21(27)15-30-25(28)33-23)34(24(35)22(16)20)18-7-3-2-4-8-18/h2-9,12-15H,10-11H2,1H3,(H3,28,29,30,33)
InChIKeyNSLPISURZXVLJD-UHFFFAOYSA-N
MW591.41 g/mol
LogP4.09
Rot. Bonds7

About 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one

3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (PubChem CID 71283716) has the molecular formula C26H22IN7O2 and a molecular weight of 591.41 g/mol. Its IUPAC name is 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
PubChem CID71283716
Molecular FormulaC26H22IN7O2
Molecular Weight591.41 g/mol
Exact Mass591.09
IUPAC Name3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc(CCNc4nc(N)ncc4I)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C26H22IN7O2/c1-36-26-31-13-17(14-32-26)20-9-5-6-16-12-19(10-11-29-23-21(27)15-30-25(28)33-23)34(24(35)22(16)20)18-7-3-2-4-8-18/h2-9,12-15H,10-11H2,1H3,(H3,28,29,30,33)
InChIKeyNSLPISURZXVLJD-UHFFFAOYSA-N
XLogP4.09
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 89422697
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543773
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-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
CID 71232823
2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 123876105
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047056
4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide
CID 71274289
2-amino-4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276115
ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (CID 71283716) is 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is COc1ncc(-c2cccc3cc(CCNc4nc(N)ncc4I)n(-c4ccccc4)c(=O)c23)cn1.
What is the InChIKey of 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The InChIKey is NSLPISURZXVLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22IN7O2/c1-36-26-31-13-17(14-32-26)20-9-5-6-16-12-19(10-11-29-23-21(27)15-30-25(28)33-23)34(24(35)22(16)20)18-7-3-2-4-8-18/h2-9,12-15H,10-11H2,1H3,(H3,28,29,30,33).
What are the key properties of 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one has a molecular weight of 591.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71283716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).