N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide

C28H26ClN7O3S — CID 118493669

IUPACN-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)cc1-c1cnc(N)nc1NC(C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H26ClN7O3S/c1-16-12-13-18(35-40(3,38)39)14-20(16)21-15-31-28(30)34-25(21)32-17(2)26-33-23-11-7-10-22(29)24(23)27(37)36(26)19-8-5-4-6-9-19/h4-15,17,35H,1-3H3,(H3,30,31,32,34)
InChIKeyJHPDKXUXUPAQNV-UHFFFAOYSA-N
MW576.08 g/mol
LogP4.93
Rot. Bonds7

About N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide

N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide (PubChem CID 118493669) has the molecular formula C28H26ClN7O3S and a molecular weight of 576.08 g/mol. Its IUPAC name is N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide
PubChem CID118493669
Molecular FormulaC28H26ClN7O3S
Molecular Weight576.08 g/mol
Exact Mass575.15
IUPAC NameN-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)cc1-c1cnc(N)nc1NC(C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H26ClN7O3S/c1-16-12-13-18(35-40(3,38)39)14-20(16)21-15-31-28(30)34-25(21)32-17(2)26-33-23-11-7-10-22(29)24(23)27(37)36(26)19-8-5-4-6-9-19/h4-15,17,35H,1-3H3,(H3,30,31,32,34)
InChIKeyJHPDKXUXUPAQNV-UHFFFAOYSA-N
XLogP4.93
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(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
2-[(1S)-1-[[2-amino-5-(furan-3-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494066
N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide
CID 118493650
2-[1-[[2-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493970
2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493737
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one
CID 118493870
N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide
CID 118493878
5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 118493955

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide (CID 118493669) is N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)cc1-c1cnc(N)nc1NC(C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide?
The InChIKey is JHPDKXUXUPAQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O3S/c1-16-12-13-18(35-40(3,38)39)14-20(16)21-15-31-28(30)34-25(21)32-17(2)26-33-23-11-7-10-22(29)24(23)27(37)36(26)19-8-5-4-6-9-19/h4-15,17,35H,1-3H3,(H3,30,31,32,34).
What are the key properties of N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide?
N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide has a molecular weight of 576.08 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 118493669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).