2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C22H15ClF2N6O — CID 78047182

IUPAC2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1F
InChIInChI=1S/C22H15ClF2N6O/c1-11(29-20-13(9-26)10-28-22(27)30-20)17-8-12-4-2-5-14(23)18(12)21(32)31(17)16-7-3-6-15(24)19(16)25/h2-8,10-11H,1H3,(H3,27,28,29,30)
InChIKeyZDFKENDBZLIFHY-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.34
Rot. Bonds4

About 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047182) has the molecular formula C22H15ClF2N6O and a molecular weight of 452.85 g/mol. Its IUPAC name is 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047182
Molecular FormulaC22H15ClF2N6O
Molecular Weight452.85 g/mol
Exact Mass452.10
IUPAC Name2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1F
InChIInChI=1S/C22H15ClF2N6O/c1-11(29-20-13(9-26)10-28-22(27)30-20)17-8-12-4-2-5-14(23)18(12)21(32)31(17)16-7-3-6-15(24)19(16)25/h2-8,10-11H,1H3,(H3,27,28,29,30)
InChIKeyZDFKENDBZLIFHY-UHFFFAOYSA-N
XLogP4.34
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[[(1S)-1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276100
2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051639
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047137
2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71291792
2-amino-4-[1-[8-chloro-2-(1,2-oxazol-3-yl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047145
2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71276129
2-amino-4-[1-(2-benzyl-8-chloro-1-oxoisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047162
2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
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-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71291809

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047182) is 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1F.
What is the InChIKey of 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZDFKENDBZLIFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N6O/c1-11(29-20-13(9-26)10-28-22(27)30-20)17-8-12-4-2-5-14(23)18(12)21(32)31(17)16-7-3-6-15(24)19(16)25/h2-8,10-11H,1H3,(H3,27,28,29,30).
What are the key properties of 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 452.85 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).