2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C22H14ClF3N6O — CID 71275990

IUPAC2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1c(F)cc(F)cc1F
InChIInChI=1S/C22H14ClF3N6O/c1-10(30-20-12(8-27)9-29-22(28)31-20)17-5-11-3-2-4-14(23)18(11)21(33)32(17)19-15(25)6-13(24)7-16(19)26/h2-7,9-10H,1H3,(H3,28,29,30,31)/t10-/m0/s1
InChIKeyOUJRDTIZVCGIRJ-JTQLQIEISA-N
MW470.84 g/mol
LogP4.48
Rot. Bonds4

About 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71275990) has the molecular formula C22H14ClF3N6O and a molecular weight of 470.84 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71275990
Molecular FormulaC22H14ClF3N6O
Molecular Weight470.84 g/mol
Exact Mass470.09
IUPAC Name2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1c(F)cc(F)cc1F
InChIInChI=1S/C22H14ClF3N6O/c1-10(30-20-12(8-27)9-29-22(28)31-20)17-5-11-3-2-4-14(23)18(11)21(33)32(17)19-15(25)6-13(24)7-16(19)26/h2-7,9-10H,1H3,(H3,28,29,30,31)/t10-/m0/s1
InChIKeyOUJRDTIZVCGIRJ-JTQLQIEISA-N
XLogP4.48
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71275990) is 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1c(F)cc(F)cc1F.
What is the InChIKey of 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is OUJRDTIZVCGIRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C22H14ClF3N6O/c1-10(30-20-12(8-27)9-29-22(28)31-20)17-5-11-3-2-4-14(23)18(11)21(33)32(17)19-15(25)6-13(24)7-16(19)26/h2-7,9-10H,1H3,(H3,28,29,30,31)/t10-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 470.84 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[8-chloro-1-oxo-2-(2,4,6-trifluorophenyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71275990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).