4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile

C22H17FN6O — CID 67510618

IUPAC4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1[nH]c2ccc(F)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c1-2-29(21-16(11-24)20(25)26-12-27-21)22-18(13-6-4-3-5-7-13)19(30)15-10-14(23)8-9-17(15)28-22/h3-10,12H,2H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyYBMCFZORWYLEJY-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.74
Rot. Bonds4

About 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile

4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 67510618) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile
PubChem CID67510618
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1[nH]c2ccc(F)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c1-2-29(21-16(11-24)20(25)26-12-27-21)22-18(13-6-4-3-5-7-13)19(30)15-10-14(23)8-9-17(15)28-22/h3-10,12H,2H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyYBMCFZORWYLEJY-UHFFFAOYSA-N
XLogP3.74
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile (CID 67510618) is 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile is CCN(c1ncnc(N)c1C#N)c1[nH]c2ccc(F)cc2c(=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is YBMCFZORWYLEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-2-29(21-16(11-24)20(25)26-12-27-21)22-18(13-6-4-3-5-7-13)19(30)15-10-14(23)8-9-17(15)28-22/h3-10,12H,2H2,1H3,(H,28,30)(H2,25,26,27).
What are the key properties of 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile?
4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 400.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[ethyl-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67510618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).