2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile

C22H17FN6O — CID 175700540

IUPAC2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C22H17FN6O/c1-12(27-21-14(10-24)11-26-22(25)29-21)17-18(13-6-3-2-4-7-13)28-19-15(20(17)30)8-5-9-16(19)23/h2-9,11-12H,1H3,(H,28,30)(H3,25,26,27,29)
InChIKeyRYXKPLATVIPZAU-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.75
Rot. Bonds4

About 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 175700540) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID175700540
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C22H17FN6O/c1-12(27-21-14(10-24)11-26-22(25)29-21)17-18(13-6-3-2-4-7-13)28-19-15(20(17)30)8-5-9-16(19)23/h2-9,11-12H,1H3,(H,28,30)(H3,25,26,27,29)
InChIKeyRYXKPLATVIPZAU-UHFFFAOYSA-N
XLogP3.75
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile (CID 175700540) is 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O.
What is the InChIKey of 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is RYXKPLATVIPZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-12(27-21-14(10-24)11-26-22(25)29-21)17-18(13-6-3-2-4-7-13)28-19-15(20(17)30)8-5-9-16(19)23/h2-9,11-12H,1H3,(H,28,30)(H3,25,26,27,29).
What are the key properties of 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 400.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 175700540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).