2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid

C21H18FN7O2 — CID 70828189

IUPAC2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESCC(Nc1ncnc(N)c1N)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C21H18FN7O2/c1-10(28-20-17(23)19(24)26-9-27-20)18-16(14-4-2-3-7-25-14)15(21(30)31)12-8-11(22)5-6-13(12)29-18/h2-10H,23H2,1H3,(H,30,31)(H3,24,26,27,28)
InChIKeyJTODTVZTWKSBKP-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.26
Rot. Bonds5

About 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid

2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid (PubChem CID 70828189) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
PubChem CID70828189
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESCC(Nc1ncnc(N)c1N)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C21H18FN7O2/c1-10(28-20-17(23)19(24)26-9-27-20)18-16(14-4-2-3-7-25-14)15(21(30)31)12-8-11(22)5-6-13(12)29-18/h2-10H,23H2,1H3,(H,30,31)(H3,24,26,27,28)
InChIKeyJTODTVZTWKSBKP-UHFFFAOYSA-N
XLogP3.26
TPSA152.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid (CID 70828189) is 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid is CC(Nc1ncnc(N)c1N)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.
What is the InChIKey of 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
The InChIKey is JTODTVZTWKSBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-10(28-20-17(23)19(24)26-9-27-20)18-16(14-4-2-3-7-25-14)15(21(30)31)12-8-11(22)5-6-13(12)29-18/h2-10H,23H2,1H3,(H,30,31)(H3,24,26,27,28).
What are the key properties of 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid has a molecular weight of 419.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 70828189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).