2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one

C46H38F2N12O2 — CID 158675276

IUPAC2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ccc(F)c(C)n2c(=O)c1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@H](C)c1cc2ccc(F)c(C)n2c(=O)c1-c1ccccc1
InChIInChI=1S/2C23H19FN6O/c2*1-13(29-22-20(26-3)21(25)27-12-28-22)17-11-16-9-10-18(24)14(2)30(16)23(31)19(17)15-7-5-4-6-8-15/h2*4-13H,1-2H3,(H3,25,27,28,29)/t2*13-/m10/s1
InChIKeyIEKXWRGQLMMXBI-JACLSRQLSA-N
MW828.89 g/mol
LogP9.02
Rot. Bonds8

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

2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one (PubChem CID 158675276) has the molecular formula C46H38F2N12O2 and a molecular weight of 828.89 g/mol. Its IUPAC name is 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one
PubChem CID158675276
Molecular FormulaC46H38F2N12O2
Molecular Weight828.89 g/mol
Exact Mass828.32
IUPAC Name2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ccc(F)c(C)n2c(=O)c1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@H](C)c1cc2ccc(F)c(C)n2c(=O)c1-c1ccccc1
InChIInChI=1S/2C23H19FN6O/c2*1-13(29-22-20(26-3)21(25)27-12-28-22)17-11-16-9-10-18(24)14(2)30(16)23(31)19(17)15-7-5-4-6-8-15/h2*4-13H,1-2H3,(H3,25,27,28,29)/t2*13-/m10/s1
InChIKeyIEKXWRGQLMMXBI-JACLSRQLSA-N
XLogP9.02
TPSA179.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.89
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3-fluorophenyl)-6-methylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3-fluorophenyl)-6-methylquinolizin-4-one
CID 158221922
2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one
CID 140786722
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one
CID 140786700
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-methyl-3-phenylquinolizin-4-one
CID 118630884
2-[(1R)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-methyl-3-phenylquinolizin-4-one
CID 118630908
5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine
CID 123592430
3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one
CID 140909765
3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
CID 161075062
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857094
2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile
CID 121314395

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one?
The IUPAC name of 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one (CID 158675276) is 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one?
The canonical SMILES for 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one is [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ccc(F)c(C)n2c(=O)c1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@H](C)c1cc2ccc(F)c(C)n2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one?
The InChIKey is IEKXWRGQLMMXBI-JACLSRQLSA-N. The full InChI is InChI=1S/2C23H19FN6O/c2*1-13(29-22-20(26-3)21(25)27-12-28-22)17-11-16-9-10-18(24)14(2)30(16)23(31)19(17)15-7-5-4-6-8-15/h2*4-13H,1-2H3,(H3,25,27,28,29)/t2*13-/m10/s1.
What are the key properties of 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one?
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one has a molecular weight of 828.89 g/mol, XLogP of 9.02, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one is sourced from PubChem (CID 158675276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).