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

C30H29ClN6O3S — CID 158726955

IUPAC1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide
SMILESC[C@H](Nc1nc(N)ncc1-c1cccc(CS(=O)(=O)N(C)C)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H29ClN6O3S/c1-19(26-16-22-11-8-14-25(31)27(22)29(38)37(26)23-12-5-4-6-13-23)34-28-24(17-33-30(32)35-28)21-10-7-9-20(15-21)18-41(39,40)36(2)3/h4-17,19H,18H2,1-3H3,(H3,32,33,34,35)/t19-/m0/s1
InChIKeySVKAFUPCMBKHIX-IBGZPJMESA-N
MW589.12 g/mol
LogP5.25
Rot. Bonds8

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

1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide (PubChem CID 158726955) has the molecular formula C30H29ClN6O3S and a molecular weight of 589.12 g/mol. Its IUPAC name is 1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide
PubChem CID158726955
Molecular FormulaC30H29ClN6O3S
Molecular Weight589.12 g/mol
Exact Mass588.17
IUPAC Name1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide
SMILESC[C@H](Nc1nc(N)ncc1-c1cccc(CS(=O)(=O)N(C)C)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H29ClN6O3S/c1-19(26-16-22-11-8-14-25(31)27(22)29(38)37(26)23-12-5-4-6-13-23)34-28-24(17-33-30(32)35-28)21-10-7-9-20(15-21)18-41(39,40)36(2)3/h4-17,19H,18H2,1-3H3,(H3,32,33,34,35)/t19-/m0/s1
InChIKeySVKAFUPCMBKHIX-IBGZPJMESA-N
XLogP5.25
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.12
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide
CID 89418291
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 159886382
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-[(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-[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
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one
CID 146911121
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-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 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) is 1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide is C[C@H](Nc1nc(N)ncc1-c1cccc(CS(=O)(=O)N(C)C)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is SVKAFUPCMBKHIX-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29ClN6O3S/c1-19(26-16-22-11-8-14-25(31)27(22)29(38)37(26)23-12-5-4-6-13-23)34-28-24(17-33-30(32)35-28)21-10-7-9-20(15-21)18-41(39,40)36(2)3/h4-17,19H,18H2,1-3H3,(H3,32,33,34,35)/t19-/m0/s1.
What are the key properties of 1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide?
1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 589.12 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 158726955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).