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

C17H13FN6O2 — CID 67124206

IUPAC2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid
SMILESN#Cc1c(N)ncnc1NCCc1nc2ccc(F)cc2cc1C(=O)O
InChIInChI=1S/C17H13FN6O2/c18-10-1-2-13-9(5-10)6-11(17(25)26)14(24-13)3-4-21-16-12(7-19)15(20)22-8-23-16/h1-2,5-6,8H,3-4H2,(H,25,26)(H3,20,21,22,23)
InChIKeyNMADINGCMNVSCY-UHFFFAOYSA-N
MW352.33 g/mol
LogP1.97
Rot. Bonds5

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

2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid (PubChem CID 67124206) has the molecular formula C17H13FN6O2 and a molecular weight of 352.33 g/mol. Its IUPAC name is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid
PubChem CID67124206
Molecular FormulaC17H13FN6O2
Molecular Weight352.33 g/mol
Exact Mass352.11
IUPAC Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid
SMILESN#Cc1c(N)ncnc1NCCc1nc2ccc(F)cc2cc1C(=O)O
InChIInChI=1S/C17H13FN6O2/c18-10-1-2-13-9(5-10)6-11(17(25)26)14(24-13)3-4-21-16-12(7-19)15(20)22-8-23-16/h1-2,5-6,8H,3-4H2,(H,25,26)(H3,20,21,22,23)
InChIKeyNMADINGCMNVSCY-UHFFFAOYSA-N
XLogP1.97
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid (CID 67124206) is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid is N#Cc1c(N)ncnc1NCCc1nc2ccc(F)cc2cc1C(=O)O.
What is the InChIKey of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid?
The InChIKey is NMADINGCMNVSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2/c18-10-1-2-13-9(5-10)6-11(17(25)26)14(24-13)3-4-21-16-12(7-19)15(20)22-8-23-16/h1-2,5-6,8H,3-4H2,(H,25,26)(H3,20,21,22,23).
What are the key properties of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid?
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid is sourced from PubChem (CID 67124206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).