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

C28H23N7O3S — CID 78047187

IUPAC2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O3S/c1-17(33-26-20(13-29)15-32-28(30)34-26)24-12-18-7-6-10-23(19-11-22(16-31-14-19)39(2,37)38)25(18)27(36)35(24)21-8-4-3-5-9-21/h3-12,14-17H,1-2H3,(H3,30,32,33,34)
InChIKeyIJQPQUUCZGFKTG-UHFFFAOYSA-N
MW537.61 g/mol
LogP3.87
Rot. Bonds6

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

2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047187) has the molecular formula C28H23N7O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047187
Molecular FormulaC28H23N7O3S
Molecular Weight537.61 g/mol
Exact Mass537.16
IUPAC Name2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O3S/c1-17(33-26-20(13-29)15-32-28(30)34-26)24-12-18-7-6-10-23(19-11-22(16-31-14-19)39(2,37)38)25(18)27(36)35(24)21-8-4-3-5-9-21/h3-12,14-17H,1-2H3,(H3,30,32,33,34)
InChIKeyIJQPQUUCZGFKTG-UHFFFAOYSA-N
XLogP3.87
TPSA156.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-amino-6-[[(1S)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-6-fluoro-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49873329
4-[1-[2,4-dimethyl-5-(6-methylsulfonyl-1H-imidazo[4,5-b]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 68289184
N-(4-(methylsulfonyl)benzyl)-4-amino-5-cyano-6-(pyrimidin-5-yl)picolinamide
CID 44419168
(R)-1-amino-N-(2-(4-(4-fluoro-2-(methylsulfonyl)phenyl)piperazin-1-yl)-2-oxo-1-phenylethyl)isoquinoline-7-carboxamide
CID 52942150
2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 86763199
6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide
CID 127039163
6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide
CID 127039164
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide
CID 124166241
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[2-(2-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide
CID 124166255
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[2-(3-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide
CID 124166302
4,4-Dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169081006
4,4-Dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169081031

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047187) is 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is IJQPQUUCZGFKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O3S/c1-17(33-26-20(13-29)15-32-28(30)34-26)24-12-18-7-6-10-23(19-11-22(16-31-14-19)39(2,37)38)25(18)27(36)35(24)21-8-4-3-5-9-21/h3-12,14-17H,1-2H3,(H3,30,32,33,34).
What are the key properties of 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 537.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).