2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid

C24H19FN6O2 — CID 118893391

IUPAC2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid
SMILESCc1c(F)ccc2nc(C(C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(C(=O)O)c12
InChIInChI=1S/C24H19FN6O2/c1-12-16(25)8-9-17-18(12)20(24(32)33)19(14-6-4-3-5-7-14)21(31-17)13(2)30-23-15(10-26)22(27)28-11-29-23/h3-9,11,13H,1-2H3,(H,32,33)(H3,27,28,29,30)
InChIKeyFRRABZLNYKGDKR-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.46
Rot. Bonds5

About 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid (PubChem CID 118893391) has the molecular formula C24H19FN6O2 and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid
PubChem CID118893391
Molecular FormulaC24H19FN6O2
Molecular Weight442.45 g/mol
Exact Mass442.16
IUPAC Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid
SMILESCc1c(F)ccc2nc(C(C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(C(=O)O)c12
InChIInChI=1S/C24H19FN6O2/c1-12-16(25)8-9-17-18(12)20(24(32)33)19(14-6-4-3-5-7-14)21(31-17)13(2)30-23-15(10-26)22(27)28-11-29-23/h3-9,11,13H,1-2H3,(H,32,33)(H3,27,28,29,30)
InChIKeyFRRABZLNYKGDKR-UHFFFAOYSA-N
XLogP4.46
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid with MolForge

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Related Compounds

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CID 735129
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CID 50942338
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CID 50942443
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CID 50942531

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid?
The IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid (CID 118893391) is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid is Cc1c(F)ccc2nc(C(C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(C(=O)O)c12.
What is the InChIKey of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid?
The InChIKey is FRRABZLNYKGDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O2/c1-12-16(25)8-9-17-18(12)20(24(32)33)19(14-6-4-3-5-7-14)21(31-17)13(2)30-23-15(10-26)22(27)28-11-29-23/h3-9,11,13H,1-2H3,(H,32,33)(H3,27,28,29,30).
What are the key properties of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid?
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid has a molecular weight of 442.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 118893391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).