3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

C28H26ClN7O3S — CID 118493858

IUPAC3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESC[C@@H](Nc1nc(N)ncc1-c1cccc(S(=O)(=O)N(C)C)c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H26ClN7O3S/c1-17(26-33-23-14-8-13-22(29)24(23)27(37)36(26)19-10-5-4-6-11-19)32-25-21(16-31-28(30)34-25)18-9-7-12-20(15-18)40(38,39)35(2)3/h4-17H,1-3H3,(H3,30,31,32,34)/t17-/m1/s1
InChIKeyVATMAIYAAOKWCC-QGZVFWFLSA-N
MW576.08 g/mol
LogP4.50
Rot. Bonds7

About 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 118493858) has the molecular formula C28H26ClN7O3S and a molecular weight of 576.08 g/mol. Its IUPAC name is 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID118493858
Molecular FormulaC28H26ClN7O3S
Molecular Weight576.08 g/mol
Exact Mass575.15
IUPAC Name3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESC[C@@H](Nc1nc(N)ncc1-c1cccc(S(=O)(=O)N(C)C)c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H26ClN7O3S/c1-17(26-33-23-14-8-13-22(29)24(23)27(37)36(26)19-10-5-4-6-11-19)32-25-21(16-31-28(30)34-25)18-9-7-12-20(15-18)40(38,39)35(2)3/h4-17H,1-3H3,(H3,30,31,32,34)/t17-/m1/s1
InChIKeyVATMAIYAAOKWCC-QGZVFWFLSA-N
XLogP4.50
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493737
2-[(1R)-1-[[2-amino-5-(5-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494098
N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118494096
2-[(1S)-1-[[2-amino-5-(furan-3-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494066
2-[1-[[2-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493970
5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one
CID 118493870
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide
CID 78060313
N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide
CID 118493669
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
2-amino-4-[1-[5-(3-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493644
3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 71276102
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 118493858) is 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is C[C@@H](Nc1nc(N)ncc1-c1cccc(S(=O)(=O)N(C)C)c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VATMAIYAAOKWCC-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26ClN7O3S/c1-17(26-33-23-14-8-13-22(29)24(23)27(37)36(26)19-10-5-4-6-11-19)32-25-21(16-31-28(30)34-25)18-9-7-12-20(15-18)40(38,39)35(2)3/h4-17H,1-3H3,(H3,30,31,32,34)/t17-/m1/s1.
What are the key properties of 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 576.08 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 118493858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).