4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

C22H17FN6O — CID 129262490

IUPAC4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c1-13(28-22-17(10-24)21(25)26-12-27-22)16-9-19(30)29-11-15(23)7-8-18(29)20(16)14-5-3-2-4-6-14/h2-9,11-13H,1H3,(H3,25,26,27,28)/t13-/m0/s1
InChIKeyJCOVJCADMJXITH-ZDUSSCGKSA-N
MW400.42 g/mol
LogP3.52
Rot. Bonds4

About 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129262490) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID129262490
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c1-13(28-22-17(10-24)21(25)26-12-27-22)16-9-19(30)29-11-15(23)7-8-18(29)20(16)14-5-3-2-4-6-14/h2-9,11-13H,1H3,(H3,25,26,27,28)/t13-/m0/s1
InChIKeyJCOVJCADMJXITH-ZDUSSCGKSA-N
XLogP3.52
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 129262490) is 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is JCOVJCADMJXITH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-13(28-22-17(10-24)21(25)26-12-27-22)16-9-19(30)29-11-15(23)7-8-18(29)20(16)14-5-3-2-4-6-14/h2-9,11-13H,1H3,(H3,25,26,27,28)/t13-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 400.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).