2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C28H24N7O2+ — CID 118687424

IUPAC2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cc[nH+]1
InChIInChI=1S/C28H23N7O2/c1-17(33-26-20(15-29)16-32-28(30)34-26)23-13-19-7-6-10-22(18-11-12-31-24(14-18)37-2)25(19)27(36)35(23)21-8-4-3-5-9-21/h3-14,16-17H,1-2H3,(H3,30,32,33,34)/p+1/t17-/m0/s1
InChIKeyVOCCOEIJVHLBLH-KRWDZBQOSA-O
MW490.55 g/mol
LogP3.90
Rot. Bonds6

About 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118687424) has the molecular formula C28H24N7O2+ and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118687424
Molecular FormulaC28H24N7O2+
Molecular Weight490.55 g/mol
Exact Mass490.20
IUPAC Name2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cc[nH+]1
InChIInChI=1S/C28H23N7O2/c1-17(33-26-20(15-29)16-32-28(30)34-26)23-13-19-7-6-10-22(18-11-12-31-24(14-18)37-2)25(19)27(36)35(23)21-8-4-3-5-9-21/h3-14,16-17H,1-2H3,(H3,30,32,33,34)/p+1/t17-/m0/s1
InChIKeyVOCCOEIJVHLBLH-KRWDZBQOSA-O
XLogP3.90
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

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-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
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-[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
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
2-amino-4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276115

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 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) is 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cc[nH+]1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is VOCCOEIJVHLBLH-KRWDZBQOSA-O. The full InChI is InChI=1S/C28H23N7O2/c1-17(33-26-20(15-29)16-32-28(30)34-26)23-13-19-7-6-10-22(18-11-12-31-24(14-18)37-2)25(19)27(36)35(23)21-8-4-3-5-9-21/h3-14,16-17H,1-2H3,(H3,30,32,33,34)/p+1/t17-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 490.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118687424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).