2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C27H22N8O — CID 78047066

IUPAC2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1ncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C27H22N8O/c1-16(33-25-19(12-28)13-32-27(29)34-25)23-11-18-7-6-10-22(20-14-30-17(2)31-15-20)24(18)26(36)35(23)21-8-4-3-5-9-21/h3-11,13-16H,1-2H3,(H3,29,32,33,34)
InChIKeyDNXUMMXKCXFQOD-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.17
Rot. Bonds5

About 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047066) has the molecular formula C27H22N8O and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047066
Molecular FormulaC27H22N8O
Molecular Weight474.53 g/mol
Exact Mass474.19
IUPAC Name2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1ncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C27H22N8O/c1-16(33-25-19(12-28)13-32-27(29)34-25)23-11-18-7-6-10-22(20-14-30-17(2)31-15-20)24(18)26(36)35(23)21-8-4-3-5-9-21/h3-11,13-16H,1-2H3,(H3,29,32,33,34)
InChIKeyDNXUMMXKCXFQOD-UHFFFAOYSA-N
XLogP4.17
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71275980
2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047056
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
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-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
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
2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276040
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-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047137

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047066) is 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is Cc1ncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cn1.
What is the InChIKey of 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is DNXUMMXKCXFQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O/c1-16(33-25-19(12-28)13-32-27(29)34-25)23-11-18-7-6-10-22(20-14-30-17(2)31-15-20)24(18)26(36)35(23)21-8-4-3-5-9-21/h3-11,13-16H,1-2H3,(H3,29,32,33,34).
What are the key properties of 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 474.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).