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

C29H25ClN6O3S — CID 118493737

IUPAC2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESCC(Nc1nc(N)ncc1-c1cccc(S(=O)(=O)C2CC2)c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H25ClN6O3S/c1-17(27-34-24-12-6-11-23(30)25(24)28(37)36(27)19-8-3-2-4-9-19)33-26-22(16-32-29(31)35-26)18-7-5-10-21(15-18)40(38,39)20-13-14-20/h2-12,15-17,20H,13-14H2,1H3,(H3,31,32,33,35)
InChIKeyWXCZHFHOFCINMN-UHFFFAOYSA-N
MW573.08 g/mol
LogP5.19
Rot. Bonds7

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

2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 118493737) has the molecular formula C29H25ClN6O3S and a molecular weight of 573.08 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
PubChem CID118493737
Molecular FormulaC29H25ClN6O3S
Molecular Weight573.08 g/mol
Exact Mass572.14
IUPAC Name2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESCC(Nc1nc(N)ncc1-c1cccc(S(=O)(=O)C2CC2)c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H25ClN6O3S/c1-17(27-34-24-12-6-11-23(30)25(24)28(37)36(27)19-8-3-2-4-9-19)33-26-22(16-32-29(31)35-26)18-7-5-10-21(15-18)40(38,39)20-13-14-20/h2-12,15-17,20H,13-14H2,1H3,(H3,31,32,33,35)
InChIKeyWXCZHFHOFCINMN-UHFFFAOYSA-N
XLogP5.19
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.08
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-[(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
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 118493648

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 118493737) is 2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is CC(Nc1nc(N)ncc1-c1cccc(S(=O)(=O)C2CC2)c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The InChIKey is WXCZHFHOFCINMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O3S/c1-17(27-34-24-12-6-11-23(30)25(24)28(37)36(27)19-8-3-2-4-9-19)33-26-22(16-32-29(31)35-26)18-7-5-10-21(15-18)40(38,39)20-13-14-20/h2-12,15-17,20H,13-14H2,1H3,(H3,31,32,33,35).
What are the key properties of 2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 573.08 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 118493737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).