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

C23H19FN6O3 — CID 59634685

IUPAC2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
SMILESCC(Nc1ncnc(N)c1C(N)=O)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C23H19FN6O3/c1-11(29-22-18(21(26)31)20(25)27-10-28-22)19-16(12-5-3-2-4-6-12)17(23(32)33)14-9-13(24)7-8-15(14)30-19/h2-11H,1H3,(H2,26,31)(H,32,33)(H3,25,27,28,29)
InChIKeyXETAISTZXGJMMK-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.38
Rot. Bonds6

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

2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid (PubChem CID 59634685) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
PubChem CID59634685
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
SMILESCC(Nc1ncnc(N)c1C(N)=O)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C23H19FN6O3/c1-11(29-22-18(21(26)31)20(25)27-10-28-22)19-16(12-5-3-2-4-6-12)17(23(32)33)14-9-13(24)7-8-15(14)30-19/h2-11H,1H3,(H2,26,31)(H,32,33)(H3,25,27,28,29)
InChIKeyXETAISTZXGJMMK-UHFFFAOYSA-N
XLogP3.38
TPSA157.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid?
The IUPAC name of 2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid (CID 59634685) is 2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid is CC(Nc1ncnc(N)c1C(N)=O)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid?
The InChIKey is XETAISTZXGJMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c1-11(29-22-18(21(26)31)20(25)27-10-28-22)19-16(12-5-3-2-4-6-12)17(23(32)33)14-9-13(24)7-8-15(14)30-19/h2-11H,1H3,(H2,26,31)(H,32,33)(H3,25,27,28,29).
What are the key properties of 2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid?
2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid has a molecular weight of 446.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 59634685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).