3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one

C21H15FN6O — CID 140909764

IUPAC3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H15FN6O/c1-24-18-20(23)26-11-27-21(18)25-10-14-16(12-6-3-2-4-7-12)28-17-13(19(14)29)8-5-9-15(17)22/h2-9,11H,10H2,(H,28,29)(H3,23,25,26,27)
InChIKeyGBYSJSRFDHJQTF-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.87
Rot. Bonds4

About 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one

3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one (PubChem CID 140909764) has the molecular formula C21H15FN6O and a molecular weight of 386.39 g/mol. Its IUPAC name is 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one
PubChem CID140909764
Molecular FormulaC21H15FN6O
Molecular Weight386.39 g/mol
Exact Mass386.13
IUPAC Name3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H15FN6O/c1-24-18-20(23)26-11-27-21(18)25-10-14-16(12-6-3-2-4-7-12)28-17-13(19(14)29)8-5-9-15(17)22/h2-9,11H,10H2,(H,28,29)(H3,23,25,26,27)
InChIKeyGBYSJSRFDHJQTF-UHFFFAOYSA-N
XLogP3.87
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
CID 122542368
4-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]-6-(iodoamino)pyrimidine-5-carbonitrile
CID 163674219
3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one
CID 159320525
3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one
CID 140909765
2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 175700540
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-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
CID 172860220
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one
CID 140786700
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one
CID 159072857
2-[7-fluoro-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5030612
2,3-diphenyl-1,4-dihydronaphtho[3,2-g]quinoxaline-5,6,11,12-tetrone
CID 15134072

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one?
The IUPAC name of 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one (CID 140909764) is 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one?
The canonical SMILES for 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one is [C-]#[N+]c1c(N)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O.
What is the InChIKey of 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one?
The InChIKey is GBYSJSRFDHJQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O/c1-24-18-20(23)26-11-27-21(18)25-10-14-16(12-6-3-2-4-7-12)28-17-13(19(14)29)8-5-9-15(17)22/h2-9,11H,10H2,(H,28,29)(H3,23,25,26,27).
What are the key properties of 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one?
3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one has a molecular weight of 386.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one is sourced from PubChem (CID 140909764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).