2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one

C24H20Cl2FN5O — CID 118044050

IUPAC2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one
SMILESC=Nc1c(C)ncnc1N[C@@H](CC)c1cc2ccc(F)cc2c(=O)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H20Cl2FN5O/c1-4-20(31-23-22(28-3)13(2)29-12-30-23)21-7-14-5-6-17(27)11-19(14)24(33)32(21)18-9-15(25)8-16(26)10-18/h5-12,20H,3-4H2,1-2H3,(H,29,30,31)/t20-/m0/s1
InChIKeyGVHOISCSQBRGFP-FQEVSTJZSA-N
MW484.36 g/mol
LogP6.43
Rot. Bonds6

About 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one

2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one (PubChem CID 118044050) has the molecular formula C24H20Cl2FN5O and a molecular weight of 484.36 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one
PubChem CID118044050
Molecular FormulaC24H20Cl2FN5O
Molecular Weight484.36 g/mol
Exact Mass483.10
IUPAC Name2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one
SMILESC=Nc1c(C)ncnc1N[C@@H](CC)c1cc2ccc(F)cc2c(=O)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H20Cl2FN5O/c1-4-20(31-23-22(28-3)13(2)29-12-30-23)21-7-14-5-6-17(27)11-19(14)24(33)32(21)18-9-15(25)8-16(26)10-18/h5-12,20H,3-4H2,1-2H3,(H,29,30,31)/t20-/m0/s1
InChIKeyGVHOISCSQBRGFP-FQEVSTJZSA-N
XLogP6.43
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one?
The IUPAC name of 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one (CID 118044050) is 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one?
The canonical SMILES for 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one is C=Nc1c(C)ncnc1N[C@@H](CC)c1cc2ccc(F)cc2c(=O)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one?
The InChIKey is GVHOISCSQBRGFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20Cl2FN5O/c1-4-20(31-23-22(28-3)13(2)29-12-30-23)21-7-14-5-6-17(27)11-19(14)24(33)32(21)18-9-15(25)8-16(26)10-18/h5-12,20H,3-4H2,1-2H3,(H,29,30,31)/t20-/m0/s1.
What are the key properties of 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one?
2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one has a molecular weight of 484.36 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one is sourced from PubChem (CID 118044050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).