3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one

C23H20N8O — CID 123509764

IUPAC3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1C1CC1
InChIInChI=1S/C23H20N8O/c1-13(29-21-18(25-2)12-26-23(24)30-21)19-10-14-4-3-5-17(15-8-9-27-28-11-15)20(14)22(32)31(19)16-6-7-16/h3-5,8-13,16H,6-7H2,1H3,(H3,24,26,29,30)/t13-/m0/s1
InChIKeyRUKSFWHYZZNVTD-ZDUSSCGKSA-N
MW424.47 g/mol
LogP3.89
Rot. Bonds5

About 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one (PubChem CID 123509764) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one
PubChem CID123509764
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1C1CC1
InChIInChI=1S/C23H20N8O/c1-13(29-21-18(25-2)12-26-23(24)30-21)19-10-14-4-3-5-17(15-8-9-27-28-11-15)20(14)22(32)31(19)16-6-7-16/h3-5,8-13,16H,6-7H2,1H3,(H3,24,26,29,30)/t13-/m0/s1
InChIKeyRUKSFWHYZZNVTD-ZDUSSCGKSA-N
XLogP3.89
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 123158782
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-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one
CID 162206066
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-hydroxy-2-phenylisoquinolin-1-one
CID 123752001
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
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-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047180
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 123920820
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one
CID 146911121
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 123180340
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[5-(dimethylamino)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 123343375

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one (CID 123509764) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one?
The InChIKey is RUKSFWHYZZNVTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20N8O/c1-13(29-21-18(25-2)12-26-23(24)30-21)19-10-14-4-3-5-17(15-8-9-27-28-11-15)20(14)22(32)31(19)16-6-7-16/h3-5,8-13,16H,6-7H2,1H3,(H3,24,26,29,30)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one has a molecular weight of 424.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one is sourced from PubChem (CID 123509764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).