4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C22H16F2N6O — CID 118627726

IUPAC4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C22H16F2N6O/c1-12(29-21-18(9-25)20(26)27-11-28-21)17-8-16-6-5-15(24)10-30(16)22(31)19(17)13-3-2-4-14(23)7-13/h2-8,10-12H,1H3,(H3,26,27,28,29)
InChIKeyCGVRMKFACAIENQ-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.66
Rot. Bonds4

About 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118627726) has the molecular formula C22H16F2N6O and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118627726
Molecular FormulaC22H16F2N6O
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C22H16F2N6O/c1-12(29-21-18(9-25)20(26)27-11-28-21)17-8-16-6-5-15(24)10-30(16)22(31)19(17)13-3-2-4-14(23)7-13/h2-8,10-12H,1H3,(H3,26,27,28,29)
InChIKeyCGVRMKFACAIENQ-UHFFFAOYSA-N
XLogP3.66
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262480
4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627674
2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one
CID 140786722
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262478
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262515
4-amino-6-[[(1S)-1-(1-cyclopropyl-7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 129262442
4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid
CID 129248635
4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide
CID 129248480
4-amino-6-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262485
4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 162649761
4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 66558681
4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 68910830

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118627726) is 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is CGVRMKFACAIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O/c1-12(29-21-18(9-25)20(26)27-11-28-21)17-8-16-6-5-15(24)10-30(16)22(31)19(17)13-3-2-4-14(23)7-13/h2-8,10-12H,1H3,(H3,26,27,28,29).
What are the key properties of 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 418.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118627726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).