4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C29H23FN6O — CID 129262478

IUPAC4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n3cc(F)ccc23)cc1
InChIInChI=1S/C29H23FN6O/c1-17-8-10-20(11-9-17)25-23-13-12-21(30)15-36(23)29(37)26(19-6-4-3-5-7-19)24(25)18(2)35-28-22(14-31)27(32)33-16-34-28/h3-13,15-16,18H,1-2H3,(H3,32,33,34,35)/t18-/m0/s1
InChIKeyUSPVTVYXMCFGEW-SFHVURJKSA-N
MW490.54 g/mol
LogP5.50
Rot. Bonds5

About 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129262478) has the molecular formula C29H23FN6O and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID129262478
Molecular FormulaC29H23FN6O
Molecular Weight490.54 g/mol
Exact Mass490.19
IUPAC Name4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n3cc(F)ccc23)cc1
InChIInChI=1S/C29H23FN6O/c1-17-8-10-20(11-9-17)25-23-13-12-21(30)15-36(23)29(37)26(19-6-4-3-5-7-19)24(25)18(2)35-28-22(14-31)27(32)33-16-34-28/h3-13,15-16,18H,1-2H3,(H3,32,33,34,35)/t18-/m0/s1
InChIKeyUSPVTVYXMCFGEW-SFHVURJKSA-N
XLogP5.50
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262515
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-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 129262442
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-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262480
2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262525
2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 129262526
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-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 129248853

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 129262478) is 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1ccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n3cc(F)ccc23)cc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is USPVTVYXMCFGEW-SFHVURJKSA-N. The full InChI is InChI=1S/C29H23FN6O/c1-17-8-10-20(11-9-17)25-23-13-12-21(30)15-36(23)29(37)26(19-6-4-3-5-7-19)24(25)18(2)35-28-22(14-31)27(32)33-16-34-28/h3-13,15-16,18H,1-2H3,(H3,32,33,34,35)/t18-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 490.54 g/mol, XLogP of 5.50, 5 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-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).