5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one

C27H22ClN5O3S — CID 118493870

IUPAC5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one
SMILESC[C@@H](Nc1ncncc1-c1cccc(S(C)(=O)=O)c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22ClN5O3S/c1-17(31-25-21(15-29-16-30-25)18-8-6-11-20(14-18)37(2,35)36)26-32-23-13-7-12-22(28)24(23)27(34)33(26)19-9-4-3-5-10-19/h3-17H,1-2H3,(H,29,30,31)/t17-/m1/s1
InChIKeyMKSZSTQVDDEOCR-QGZVFWFLSA-N
MW532.03 g/mol
LogP5.07
Rot. Bonds6

About 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one

5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one (PubChem CID 118493870) has the molecular formula C27H22ClN5O3S and a molecular weight of 532.03 g/mol. Its IUPAC name is 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one
PubChem CID118493870
Molecular FormulaC27H22ClN5O3S
Molecular Weight532.03 g/mol
Exact Mass531.11
IUPAC Name5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one
SMILESC[C@@H](Nc1ncncc1-c1cccc(S(C)(=O)=O)c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22ClN5O3S/c1-17(31-25-21(15-29-16-30-25)18-8-6-11-20(14-18)37(2,35)36)26-32-23-13-7-12-22(28)24(23)27(34)33(26)19-9-4-3-5-10-19/h3-17H,1-2H3,(H,29,30,31)/t17-/m1/s1
InChIKeyMKSZSTQVDDEOCR-QGZVFWFLSA-N
XLogP5.07
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one with MolForge

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Related Compounds

2-[(1R)-1-[[2-amino-5-(5-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494098
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
2-amino-4-[1-[5-(3-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493644
N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118494096
N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide
CID 118493650
5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 118493955
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
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one (CID 118493870) is 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one is C[C@@H](Nc1ncncc1-c1cccc(S(C)(=O)=O)c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one?
The InChIKey is MKSZSTQVDDEOCR-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H22ClN5O3S/c1-17(31-25-21(15-29-16-30-25)18-8-6-11-20(14-18)37(2,35)36)26-32-23-13-7-12-22(28)24(23)27(34)33(26)19-9-4-3-5-10-19/h3-17H,1-2H3,(H,29,30,31)/t17-/m1/s1.
What are the key properties of 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one?
5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one has a molecular weight of 532.03 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 118493870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).