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

C46H38F2N12O2 — CID 158221922

IUPAC2-[(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
SMILES[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2cccc(C)n2c(=O)c1-c1cccc(F)c1.[C-]#[N+]c1c(N)ncnc1N[C@H](C)c1cc2cccc(C)n2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/2C23H19FN6O/c2*1-13-6-4-9-17-11-18(14(2)29-22-20(26-3)21(25)27-12-28-22)19(23(31)30(13)17)15-7-5-8-16(24)10-15/h2*4-12,14H,1-2H3,(H3,25,27,28,29)/t2*14-/m10/s1
InChIKeyGDINRLXBTCJGNN-IKFJUQJOSA-N
MW828.89 g/mol
LogP9.02
Rot. Bonds8

About 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

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 (PubChem CID 158221922) 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]-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.

Molecular Properties

Compound Name2-[(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
PubChem CID158221922
Molecular FormulaC46H38F2N12O2
Molecular Weight828.89 g/mol
Exact Mass828.32
IUPAC Name2-[(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
SMILES[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2cccc(C)n2c(=O)c1-c1cccc(F)c1.[C-]#[N+]c1c(N)ncnc1N[C@H](C)c1cc2cccc(C)n2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/2C23H19FN6O/c2*1-13-6-4-9-17-11-18(14(2)29-22-20(26-3)21(25)27-12-28-22)19(23(31)30(13)17)15-7-5-8-16(24)10-15/h2*4-12,14H,1-2H3,(H3,25,27,28,29)/t2*14-/m10/s1
InChIKeyGDINRLXBTCJGNN-IKFJUQJOSA-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]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2cccc(C)n2c(=O)c1-c1cccc(F)c1.[C-]#[N+]c1c(N)ncnc1N[C@H](C)c1cc2cccc(C)n2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is GDINRLXBTCJGNN-IKFJUQJOSA-N. The full InChI is InChI=1S/2C23H19FN6O/c2*1-13-6-4-9-17-11-18(14(2)29-22-20(26-3)21(25)27-12-28-22)19(23(31)30(13)17)15-7-5-8-16(24)10-15/h2*4-12,14H,1-2H3,(H3,25,27,28,29)/t2*14-/m10/s1.
What are the key properties of 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?
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 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]-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 is sourced from PubChem (CID 158221922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).