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

C28H23N7O3S — CID 78047212

IUPAC2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3ccnc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O3S/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)39(2,37)38)25(19)27(36)35(23)21-8-4-3-5-9-21/h3-14,16-17H,1-2H3,(H3,30,32,33,34)
InChIKeyFRUPQFFUGXXJBZ-UHFFFAOYSA-N
MW537.61 g/mol
LogP3.87
Rot. Bonds6

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

2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047212) has the molecular formula C28H23N7O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047212
Molecular FormulaC28H23N7O3S
Molecular Weight537.61 g/mol
Exact Mass537.16
IUPAC Name2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3ccnc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O3S/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)39(2,37)38)25(19)27(36)35(23)21-8-4-3-5-9-21/h3-14,16-17H,1-2H3,(H3,30,32,33,34)
InChIKeyFRUPQFFUGXXJBZ-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

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Related Compounds

4-[1-[2,4-dimethyl-5-(6-methylsulfonyl-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 68288699
N-(4-(methylsulfonyl)benzyl)-4-amino-5-cyano-6-(pyrimidin-5-yl)picolinamide
CID 44419168
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
N-(5-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 156013926
4,4-Dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169081031
N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 57613460
2-(3,4-Difluorophenyl)sulfonyl-4-[1-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
CID 69787476
2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide
CID 70211903
2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71273619
2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)pyridin-3-yl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71273779

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047212) is 2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3ccnc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is FRUPQFFUGXXJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O3S/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)39(2,37)38)25(19)27(36)35(23)21-8-4-3-5-9-21/h3-14,16-17H,1-2H3,(H3,30,32,33,34).
What are the key properties of 2-amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[8-(2-methylsulfonyl-4-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-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).