2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one

C23H19FN6O — CID 140786700

IUPAC2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1N[C@H](CC)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIInChI=1S/C23H19FN6O/c1-3-18(29-22-20(26-2)21(25)27-13-28-22)17-11-16-10-9-15(24)12-30(16)23(31)19(17)14-7-5-4-6-8-14/h4-13,18H,3H2,1H3,(H3,25,27,28,29)/t18-/m1/s1
InChIKeyBCRNDNGDLXQOSF-GOSISDBHSA-N
MW414.44 g/mol
LogP4.59
Rot. Bonds5

About 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one

2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one (PubChem CID 140786700) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one
PubChem CID140786700
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1N[C@H](CC)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIInChI=1S/C23H19FN6O/c1-3-18(29-22-20(26-2)21(25)27-13-28-22)17-11-16-10-9-15(24)12-30(16)23(31)19(17)14-7-5-4-6-8-14/h4-13,18H,3H2,1H3,(H3,25,27,28,29)/t18-/m1/s1
InChIKeyBCRNDNGDLXQOSF-GOSISDBHSA-N
XLogP4.59
TPSA89.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one?
The IUPAC name of 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one (CID 140786700) is 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one?
The canonical SMILES for 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one is [C-]#[N+]c1c(N)ncnc1N[C@H](CC)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one?
The InChIKey is BCRNDNGDLXQOSF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-3-18(29-22-20(26-2)21(25)27-13-28-22)17-11-16-10-9-15(24)12-30(16)23(31)19(17)14-7-5-4-6-8-14/h4-13,18H,3H2,1H3,(H3,25,27,28,29)/t18-/m1/s1.
What are the key properties of 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one?
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one has a molecular weight of 414.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one is sourced from PubChem (CID 140786700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).