6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile

C31H26FN5O — CID 123825885

IUPAC6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile
SMILESCCc1c(N)ncc(C#N)c1NC(C)c1cc2cccc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H26FN5O/c1-3-25-29(22(17-33)18-35-30(25)34)36-19(2)27-16-21-8-7-11-26(20-12-14-23(32)15-13-20)28(21)31(38)37(27)24-9-5-4-6-10-24/h4-16,18-19H,3H2,1-2H3,(H3,34,35,36)
InChIKeyADNPBFOIYGLYJW-UHFFFAOYSA-N
MW503.58 g/mol
LogP6.38
Rot. Bonds6

About 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile

6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile (PubChem CID 123825885) has the molecular formula C31H26FN5O and a molecular weight of 503.58 g/mol. Its IUPAC name is 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile
PubChem CID123825885
Molecular FormulaC31H26FN5O
Molecular Weight503.58 g/mol
Exact Mass503.21
IUPAC Name6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile
SMILESCCc1c(N)ncc(C#N)c1NC(C)c1cc2cccc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H26FN5O/c1-3-25-29(22(17-33)18-35-30(25)34)36-19(2)27-16-21-8-7-11-26(20-12-14-23(32)15-13-20)28(21)31(38)37(27)24-9-5-4-6-10-24/h4-16,18-19H,3H2,1-2H3,(H3,34,35,36)
InChIKeyADNPBFOIYGLYJW-UHFFFAOYSA-N
XLogP6.38
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047056
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275977
2-amino-4-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71275980
3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 78047126
2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047199
2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276040
2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118687424
N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide
CID 78047127
2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
2-amino-4-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile (CID 123825885) is 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile is CCc1c(N)ncc(C#N)c1NC(C)c1cc2cccc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile?
The InChIKey is ADNPBFOIYGLYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O/c1-3-25-29(22(17-33)18-35-30(25)34)36-19(2)27-16-21-8-7-11-26(20-12-14-23(32)15-13-20)28(21)31(38)37(27)24-9-5-4-6-10-24/h4-16,18-19H,3H2,1-2H3,(H3,34,35,36).
What are the key properties of 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile?
6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile has a molecular weight of 503.58 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-ethyl-4-[1-[8-(4-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 123825885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).