2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid

C17H13FN6O2 — CID 67124173

IUPAC2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)O
InChIInChI=1S/C17H13FN6O2/c1-8(23-16-11(6-19)15(20)21-7-22-16)13-10(17(25)26)5-9-3-2-4-12(18)14(9)24-13/h2-5,7-8H,1H3,(H,25,26)(H3,20,21,22,23)
InChIKeyNKGCZYKGVDLPNK-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.49
Rot. Bonds4

About 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid (PubChem CID 67124173) has the molecular formula C17H13FN6O2 and a molecular weight of 352.33 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid
PubChem CID67124173
Molecular FormulaC17H13FN6O2
Molecular Weight352.33 g/mol
Exact Mass352.11
IUPAC Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)O
InChIInChI=1S/C17H13FN6O2/c1-8(23-16-11(6-19)15(20)21-7-22-16)13-10(17(25)26)5-9-3-2-4-12(18)14(9)24-13/h2-5,7-8H,1H3,(H,25,26)(H3,20,21,22,23)
InChIKeyNKGCZYKGVDLPNK-UHFFFAOYSA-N
XLogP2.49
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.49
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]-8-fluoroquinoline-3-carboxylic acid?
The IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid (CID 67124173) is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid is CC(Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)O.
What is the InChIKey of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid?
The InChIKey is NKGCZYKGVDLPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2/c1-8(23-16-11(6-19)15(20)21-7-22-16)13-10(17(25)26)5-9-3-2-4-12(18)14(9)24-13/h2-5,7-8H,1H3,(H,25,26)(H3,20,21,22,23).
What are the key properties of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid?
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 2.49, 4 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]-8-fluoroquinoline-3-carboxylic acid is sourced from PubChem (CID 67124173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).