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

C23H18F2N6O — CID 129262447

IUPAC4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1c([C@H](C)Nc2ncnc(N)c2C#N)c(-c2ccc(F)cc2)c2ccc(F)cn2c1=O
InChIInChI=1S/C23H18F2N6O/c1-12-19(13(2)30-22-17(9-26)21(27)28-11-29-22)20(14-3-5-15(24)6-4-14)18-8-7-16(25)10-31(18)23(12)32/h3-8,10-11,13H,1-2H3,(H3,27,28,29,30)/t13-/m0/s1
InChIKeyAZHBYHIZGYWPKA-ZDUSSCGKSA-N
MW432.43 g/mol
LogP3.97
Rot. Bonds4

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

4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129262447) has the molecular formula C23H18F2N6O and a molecular weight of 432.43 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID129262447
Molecular FormulaC23H18F2N6O
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1c([C@H](C)Nc2ncnc(N)c2C#N)c(-c2ccc(F)cc2)c2ccc(F)cn2c1=O
InChIInChI=1S/C23H18F2N6O/c1-12-19(13(2)30-22-17(9-26)21(27)28-11-29-22)20(14-3-5-15(24)6-4-14)18-8-7-16(25)10-31(18)23(12)32/h3-8,10-11,13H,1-2H3,(H3,27,28,29,30)/t13-/m0/s1
InChIKeyAZHBYHIZGYWPKA-ZDUSSCGKSA-N
XLogP3.97
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.97
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-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 129262447) is 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1c([C@H](C)Nc2ncnc(N)c2C#N)c(-c2ccc(F)cc2)c2ccc(F)cn2c1=O.
What is the InChIKey of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is AZHBYHIZGYWPKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F2N6O/c1-12-19(13(2)30-22-17(9-26)21(27)28-11-29-22)20(14-3-5-15(24)6-4-14)18-8-7-16(25)10-31(18)23(12)32/h3-8,10-11,13H,1-2H3,(H3,27,28,29,30)/t13-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 432.43 g/mol, XLogP of 3.97, 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-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).