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

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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).