3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide

C27H23ClN6O3S — CID 78060313

IUPAC3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide
SMILESCC(Nc1nc(N)ncc1-c1cccc(S(N)(=O)=O)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23ClN6O3S/c1-16(32-25-21(15-31-27(29)33-25)17-7-5-11-20(13-17)38(30,36)37)23-14-18-8-6-12-22(28)24(18)26(35)34(23)19-9-3-2-4-10-19/h2-16H,1H3,(H2,30,36,37)(H3,29,31,32,33)
InChIKeyJQLLDMLUTWQSOK-UHFFFAOYSA-N
MW547.04 g/mol
LogP4.50
Rot. Bonds6

About 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide

3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide (PubChem CID 78060313) has the molecular formula C27H23ClN6O3S and a molecular weight of 547.04 g/mol. Its IUPAC name is 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide
PubChem CID78060313
Molecular FormulaC27H23ClN6O3S
Molecular Weight547.04 g/mol
Exact Mass546.12
IUPAC Name3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide
SMILESCC(Nc1nc(N)ncc1-c1cccc(S(N)(=O)=O)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23ClN6O3S/c1-16(32-25-21(15-31-27(29)33-25)17-7-5-11-20(13-17)38(30,36)37)23-14-18-8-6-12-22(28)24(18)26(35)34(23)19-9-3-2-4-10-19/h2-16H,1H3,(H2,30,36,37)(H3,29,31,32,33)
InChIKeyJQLLDMLUTWQSOK-UHFFFAOYSA-N
XLogP4.50
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.04
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide with MolForge

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Related Compounds

3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid
CID 157165686
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
CID 123656456
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide
CID 89418291
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide
CID 71274048
1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide
CID 158726955
3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 78047126
3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71276121
3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 118493858
3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 71276102
2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493737
3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane
CID 158565800
3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273829

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide (CID 78060313) is 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide is CC(Nc1nc(N)ncc1-c1cccc(S(N)(=O)=O)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is JQLLDMLUTWQSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O3S/c1-16(32-25-21(15-31-27(29)33-25)17-7-5-11-20(13-17)38(30,36)37)23-14-18-8-6-12-22(28)24(18)26(35)34(23)19-9-3-2-4-10-19/h2-16H,1H3,(H2,30,36,37)(H3,29,31,32,33).
What are the key properties of 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide?
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 547.04 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 78060313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).