N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide

C30H27N7O3S — CID 78047127

IUPACN-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cccc(N(C)S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H27N7O3S/c1-19(34-28-22(17-31)18-33-30(32)35-28)26-16-21-10-8-14-25(20-9-7-13-24(15-20)36(2)41(3,39)40)27(21)29(38)37(26)23-11-5-4-6-12-23/h4-16,18-19H,1-3H3,(H3,32,33,34,35)
InChIKeyRTCWIQAUFDXVDO-UHFFFAOYSA-N
MW565.66 g/mol
LogP4.47
Rot. Bonds7

About N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide

N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 78047127) has the molecular formula C30H27N7O3S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID78047127
Molecular FormulaC30H27N7O3S
Molecular Weight565.66 g/mol
Exact Mass565.19
IUPAC NameN-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cccc(N(C)S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H27N7O3S/c1-19(34-28-22(17-31)18-33-30(32)35-28)26-16-21-10-8-14-25(20-9-7-13-24(15-20)36(2)41(3,39)40)27(21)29(38)37(26)23-11-5-4-6-12-23/h4-16,18-19H,1-3H3,(H3,32,33,34,35)
InChIKeyRTCWIQAUFDXVDO-UHFFFAOYSA-N
XLogP4.47
TPSA147.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 78047126
2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
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-[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
2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047056
N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide
CID 118494016
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-(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-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
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-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide (CID 78047127) is N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide is CC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cccc(N(C)S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is RTCWIQAUFDXVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O3S/c1-19(34-28-22(17-31)18-33-30(32)35-28)26-16-21-10-8-14-25(20-9-7-13-24(15-20)36(2)41(3,39)40)27(21)29(38)37(26)23-11-5-4-6-12-23/h4-16,18-19H,1-3H3,(H3,32,33,34,35).
What are the key properties of N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide?
N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 565.66 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 78047127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).