7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one

C22H25BrClN5O3S — CID 122505001

IUPAC7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCC(N)CC3)c(Br)cc2c1=O
InChIInChI=1S/C22H25BrClN5O3S/c1-2-33(31,32)21-4-3-15(24)10-20(21)27-29-13-26-19-9-14(18(23)11-17(19)22(29)30)12-28-7-5-16(25)6-8-28/h3-4,9-11,13,16,27H,2,5-8,12,25H2,1H3
InChIKeyXITLXKXFUDFMKL-UHFFFAOYSA-N
MW554.90 g/mol
LogP3.40
Rot. Bonds6

About 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one

7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one (PubChem CID 122505001) has the molecular formula C22H25BrClN5O3S and a molecular weight of 554.90 g/mol. Its IUPAC name is 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one.

Molecular Properties

Compound Name7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one
PubChem CID122505001
Molecular FormulaC22H25BrClN5O3S
Molecular Weight554.90 g/mol
Exact Mass553.06
IUPAC Name7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCC(N)CC3)c(Br)cc2c1=O
InChIInChI=1S/C22H25BrClN5O3S/c1-2-33(31,32)21-4-3-15(24)10-20(21)27-29-13-26-19-9-14(18(23)11-17(19)22(29)30)12-28-7-5-16(25)6-8-28/h3-4,9-11,13,16,27H,2,5-8,12,25H2,1H3
InChIKeyXITLXKXFUDFMKL-UHFFFAOYSA-N
XLogP3.40
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.90
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one?
The IUPAC name of 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one (CID 122505001) is 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one.
What is the SMILES notation for 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one?
The canonical SMILES for 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCC(N)CC3)c(Br)cc2c1=O.
What is the InChIKey of 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one?
The InChIKey is XITLXKXFUDFMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN5O3S/c1-2-33(31,32)21-4-3-15(24)10-20(21)27-29-13-26-19-9-14(18(23)11-17(19)22(29)30)12-28-7-5-16(25)6-8-28/h3-4,9-11,13,16,27H,2,5-8,12,25H2,1H3.
What are the key properties of 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one?
7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one has a molecular weight of 554.90 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminopiperidin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one is sourced from PubChem (CID 122505001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).