3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one

C27H21N7O — CID 162206066

IUPAC3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H21N7O/c1-17(32-26-23(28-3)16-29-18(2)33-26)24-14-19-8-7-11-22(20-12-13-30-31-15-20)25(19)27(35)34(24)21-9-5-4-6-10-21/h4-17H,1-2H3,(H,29,32,33)/t17-/m0/s1
InChIKeyHIDJRJLUBYLKIS-KRWDZBQOSA-N
MW459.51 g/mol
LogP5.27
Rot. Bonds5

About 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one

3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one (PubChem CID 162206066) has the molecular formula C27H21N7O and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one
PubChem CID162206066
Molecular FormulaC27H21N7O
Molecular Weight459.51 g/mol
Exact Mass459.18
IUPAC Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H21N7O/c1-17(32-26-23(28-3)16-29-18(2)33-26)24-14-19-8-7-11-22(20-12-13-30-31-15-20)25(19)27(35)34(24)21-9-5-4-6-10-21/h4-17H,1-2H3,(H,29,32,33)/t17-/m0/s1
InChIKeyHIDJRJLUBYLKIS-KRWDZBQOSA-N
XLogP5.27
TPSA89.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one
CID 158232041
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one
CID 158083838
3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 157374645
2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one
CID 159233535
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one
CID 146911121
8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile
CID 158232039
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 123752001
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]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one
CID 123509764
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one (CID 162206066) is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one?
The InChIKey is HIDJRJLUBYLKIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H21N7O/c1-17(32-26-23(28-3)16-29-18(2)33-26)24-14-19-8-7-11-22(20-12-13-30-31-15-20)25(19)27(35)34(24)21-9-5-4-6-10-21/h4-17H,1-2H3,(H,29,32,33)/t17-/m0/s1.
What are the key properties of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one?
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one has a molecular weight of 459.51 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one is sourced from PubChem (CID 162206066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).