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

C24H21FN6O — CID 129262548

IUPAC2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@@H](C)c2c(-c3ccccc3)c(=O)n3cc(F)ccc3c2C)c1C#N
InChIInChI=1S/C24H21FN6O/c1-13-19-10-9-17(25)12-31(19)23(32)21(16-7-5-4-6-8-16)20(13)15(3)28-22-18(11-26)14(2)29-24(27)30-22/h4-10,12,15H,1-3H3,(H3,27,28,29,30)/t15-/m0/s1
InChIKeyKNRUZKZKCQJDGX-HNNXBMFYSA-N
MW428.47 g/mol
LogP4.14
Rot. Bonds4

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

2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 129262548) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
PubChem CID129262548
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@@H](C)c2c(-c3ccccc3)c(=O)n3cc(F)ccc3c2C)c1C#N
InChIInChI=1S/C24H21FN6O/c1-13-19-10-9-17(25)12-31(19)23(32)21(16-7-5-4-6-8-16)20(13)15(3)28-22-18(11-26)14(2)29-24(27)30-22/h4-10,12,15H,1-3H3,(H3,27,28,29,30)/t15-/m0/s1
InChIKeyKNRUZKZKCQJDGX-HNNXBMFYSA-N
XLogP4.14
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.14
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-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile (CID 129262548) is 2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-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-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(N[C@@H](C)c2c(-c3ccccc3)c(=O)n3cc(F)ccc3c2C)c1C#N.
What is the InChIKey of 2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is KNRUZKZKCQJDGX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-13-19-10-9-17(25)12-31(19)23(32)21(16-7-5-4-6-8-16)20(13)15(3)28-22-18(11-26)14(2)29-24(27)30-22/h4-10,12,15H,1-3H3,(H3,27,28,29,30)/t15-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 428.47 g/mol, XLogP of 4.14, 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-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 129262548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).