2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C28H23N7O3S — CID 118493678

IUPAC2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1nc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O3S/c1-17(32-25-19(15-29)16-31-28(30)34-25)26-33-23-10-6-9-22(18-11-13-21(14-12-18)39(2,37)38)24(23)27(36)35(26)20-7-4-3-5-8-20/h3-14,16-17H,1-2H3,(H3,30,31,32,34)
InChIKeyMDPXVJIXBJXVBY-UHFFFAOYSA-N
MW537.61 g/mol
LogP3.87
Rot. Bonds6

About 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118493678) has the molecular formula C28H23N7O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118493678
Molecular FormulaC28H23N7O3S
Molecular Weight537.61 g/mol
Exact Mass537.16
IUPAC Name2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1nc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O3S/c1-17(32-25-19(15-29)16-31-28(30)34-25)26-33-23-10-6-9-22(18-11-13-21(14-12-18)39(2,37)38)24(23)27(36)35(26)20-7-4-3-5-8-20/h3-14,16-17H,1-2H3,(H3,30,31,32,34)
InChIKeyMDPXVJIXBJXVBY-UHFFFAOYSA-N
XLogP3.87
TPSA156.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-4-[1-[5-(3-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493644
2-amino-4-[1-[5-(4-chlorophenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493967
2-amino-4-[[(1S)-1-[5-(4-methoxyphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118493653
N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide
CID 118493878
2-amino-4-[1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 71269931
2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71274094
2-amino-4-[[(1S)-1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71269930
N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide
CID 118494016
2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494147
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-(6-methoxy-2-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051475
2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494025

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118493678) is 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1nc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is MDPXVJIXBJXVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O3S/c1-17(32-25-19(15-29)16-31-28(30)34-25)26-33-23-10-6-9-22(18-11-13-21(14-12-18)39(2,37)38)24(23)27(36)35(26)20-7-4-3-5-8-20/h3-14,16-17H,1-2H3,(H3,30,31,32,34).
What are the key properties of 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 537.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118493678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).