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

C22H16F2N6O — CID 118627674

IUPAC4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCCc1cc2ccc(F)cn2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C22H16F2N6O/c23-15-3-1-2-13(8-15)19-14(9-17-5-4-16(24)11-30(17)22(19)31)6-7-27-21-18(10-25)20(26)28-12-29-21/h1-5,8-9,11-12H,6-7H2,(H3,26,27,28,29)
InChIKeyJMYLSWYBVXHSRY-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.14
Rot. Bonds5

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

4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118627674) has the molecular formula C22H16F2N6O and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118627674
Molecular FormulaC22H16F2N6O
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NCCc1cc2ccc(F)cn2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C22H16F2N6O/c23-15-3-1-2-13(8-15)19-14(9-17-5-4-16(24)11-30(17)22(19)31)6-7-27-21-18(10-25)20(26)28-12-29-21/h1-5,8-9,11-12H,6-7H2,(H3,26,27,28,29)
InChIKeyJMYLSWYBVXHSRY-UHFFFAOYSA-N
XLogP3.14
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-[2-(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 129248916
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 129248493
4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 67511069
2-(2-aminoethyl)-7-fluoro-3-(3-fluorophenyl)quinolizin-4-one
CID 118627701
4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 67511387
4-amino-6-[2-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 129248853
4-amino-6-[[3-(3-fluorophenyl)indolizin-2-yl]methylamino]pyrimidine-5-carbonitrile
CID 118573159
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-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118627754
2-amino-4-[2-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 129248270
4-amino-6-[2-(6-fluoro-1-phenylbenzimidazol-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67464456

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118627674) is 4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1NCCc1cc2ccc(F)cn2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of 4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is JMYLSWYBVXHSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O/c23-15-3-1-2-13(8-15)19-14(9-17-5-4-16(24)11-30(17)22(19)31)6-7-27-21-18(10-25)20(26)28-12-29-21/h1-5,8-9,11-12H,6-7H2,(H3,26,27,28,29).
What are the key properties of 4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 418.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118627674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).