N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide

C29H25ClN6O3S — CID 89418291

IUPACN-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C29H25ClN6O3S/c1-3-40(38,39)35-21-11-7-9-19(15-21)23-17-32-29(31)34-27(23)33-18(2)25-16-20-10-8-14-24(30)26(20)28(37)36(25)22-12-5-4-6-13-22/h3-18,35H,1H2,2H3,(H3,31,32,33,34)/t18-/m0/s1
InChIKeyFXQXHTNWVRTBQM-SFHVURJKSA-N
MW573.08 g/mol
LogP5.74
Rot. Bonds8

About N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide

N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide (PubChem CID 89418291) has the molecular formula C29H25ClN6O3S and a molecular weight of 573.08 g/mol. Its IUPAC name is N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide
PubChem CID89418291
Molecular FormulaC29H25ClN6O3S
Molecular Weight573.08 g/mol
Exact Mass572.14
IUPAC NameN-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C29H25ClN6O3S/c1-3-40(38,39)35-21-11-7-9-19(15-21)23-17-32-29(31)34-27(23)33-18(2)25-16-20-10-8-14-24(30)26(20)28(37)36(25)22-12-5-4-6-13-22/h3-18,35H,1H2,2H3,(H3,31,32,33,34)/t18-/m0/s1
InChIKeyFXQXHTNWVRTBQM-SFHVURJKSA-N
XLogP5.74
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.08
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide
CID 71274048
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide
CID 78060313
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
CID 123656456
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-[(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-[(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-[(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
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-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118494096

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide?
The IUPAC name of N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide (CID 89418291) is N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1cccc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1.
What is the InChIKey of N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide?
The InChIKey is FXQXHTNWVRTBQM-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25ClN6O3S/c1-3-40(38,39)35-21-11-7-9-19(15-21)23-17-32-29(31)34-27(23)33-18(2)25-16-20-10-8-14-24(30)26(20)28(37)36(25)22-12-5-4-6-13-22/h3-18,35H,1H2,2H3,(H3,31,32,33,34)/t18-/m0/s1.
What are the key properties of N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide?
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide has a molecular weight of 573.08 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide is sourced from PubChem (CID 89418291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).