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

C23H17FN6O2 — CID 59634598

IUPAC2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C23H17FN6O2/c1-12(29-22-16(10-25)21(26)27-11-28-22)20-18(13-5-3-2-4-6-13)19(23(31)32)15-9-14(24)7-8-17(15)30-20/h2-9,11-12H,1H3,(H,31,32)(H3,26,27,28,29)
InChIKeyVJVCLGGKYYAATG-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.16
Rot. Bonds5

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

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid (PubChem CID 59634598) has the molecular formula C23H17FN6O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
PubChem CID59634598
Molecular FormulaC23H17FN6O2
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C23H17FN6O2/c1-12(29-22-16(10-25)21(26)27-11-28-22)20-18(13-5-3-2-4-6-13)19(23(31)32)15-9-14(24)7-8-17(15)30-20/h2-9,11-12H,1H3,(H,31,32)(H3,26,27,28,29)
InChIKeyVJVCLGGKYYAATG-UHFFFAOYSA-N
XLogP4.16
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid?
The IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid (CID 59634598) is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid is CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid?
The InChIKey is VJVCLGGKYYAATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2/c1-12(29-22-16(10-25)21(26)27-11-28-22)20-18(13-5-3-2-4-6-13)19(23(31)32)15-9-14(24)7-8-17(15)30-20/h2-9,11-12H,1H3,(H,31,32)(H3,26,27,28,29).
What are the key properties of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid?
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid has a molecular weight of 428.43 g/mol, XLogP of 4.16, 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-3-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 59634598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).