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

C23H19FN6O — CID 118630968

IUPAC2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@@H](C)c2cc3ccc(F)cn3c(=O)c2-c2ccccc2)c1C#N
InChIInChI=1S/C23H19FN6O/c1-13(27-21-19(11-25)14(2)28-23(26)29-21)18-10-17-9-8-16(24)12-30(17)22(31)20(18)15-6-4-3-5-7-15/h3-10,12-13H,1-2H3,(H3,26,27,28,29)/t13-/m0/s1
InChIKeyYYNGBTBSCVESON-ZDUSSCGKSA-N
MW414.44 g/mol
LogP3.83
Rot. Bonds4

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

2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 118630968) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
PubChem CID118630968
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@@H](C)c2cc3ccc(F)cn3c(=O)c2-c2ccccc2)c1C#N
InChIInChI=1S/C23H19FN6O/c1-13(27-21-19(11-25)14(2)28-23(26)29-21)18-10-17-9-8-16(24)12-30(17)22(31)20(18)15-6-4-3-5-7-15/h3-10,12-13H,1-2H3,(H3,26,27,28,29)/t13-/m0/s1
InChIKeyYYNGBTBSCVESON-ZDUSSCGKSA-N
XLogP3.83
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile (CID 118630968) is 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(N[C@@H](C)c2cc3ccc(F)cn3c(=O)c2-c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is YYNGBTBSCVESON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-13(27-21-19(11-25)14(2)28-23(26)29-21)18-10-17-9-8-16(24)12-30(17)22(31)20(18)15-6-4-3-5-7-15/h3-10,12-13H,1-2H3,(H3,26,27,28,29)/t13-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 414.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118630968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).