2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one

C22H15F3N6O — CID 140786722

IUPAC2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ccc(F)cn2c(=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H15F3N6O/c1-11(30-21-19(27-2)20(26)28-10-29-21)17-8-16-4-3-13(23)9-31(16)22(32)18(17)12-5-14(24)7-15(25)6-12/h3-11H,1H3,(H3,26,28,29,30)/t11-/m0/s1
InChIKeyURKNFRXYBWSAIS-NSHDSACASA-N
MW436.40 g/mol
LogP4.48
Rot. Bonds4

About 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one

2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one (PubChem CID 140786722) has the molecular formula C22H15F3N6O and a molecular weight of 436.40 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one
PubChem CID140786722
Molecular FormulaC22H15F3N6O
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ccc(F)cn2c(=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H15F3N6O/c1-11(30-21-19(27-2)20(26)28-10-29-21)17-8-16-4-3-13(23)9-31(16)22(32)18(17)12-5-14(24)7-15(25)6-12/h3-11H,1H3,(H3,26,28,29,30)/t11-/m0/s1
InChIKeyURKNFRXYBWSAIS-NSHDSACASA-N
XLogP4.48
TPSA89.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one with MolForge

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Launch Full Analysis

Related Compounds

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-[(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-[(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
2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 118630945
2,4-diamino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 162656074
N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide
CID 118627660
5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine
CID 123592430
2-[1-[4-amino-3-(6-oxo-1H-pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 136959659
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262478
4-amino-6-[2-(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 129248916
4-amino-6-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262485

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one (CID 140786722) is 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one is [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ccc(F)cn2c(=O)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one?
The InChIKey is URKNFRXYBWSAIS-NSHDSACASA-N. The full InChI is InChI=1S/C22H15F3N6O/c1-11(30-21-19(27-2)20(26)28-10-29-21)17-8-16-4-3-13(23)9-31(16)22(32)18(17)12-5-14(24)7-15(25)6-12/h3-11H,1H3,(H3,26,28,29,30)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one?
2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one has a molecular weight of 436.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one is sourced from PubChem (CID 140786722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).