6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one

C26H29Br2ClN4O3S — CID 118042975

IUPAC6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCN(C4CCC4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C26H29Br2ClN4O3S/c1-2-37(35,36)23-7-6-18(29)12-17(23)14-33-16-30-25-20(26(33)34)13-22(27)21(24(25)28)15-31-8-10-32(11-9-31)19-4-3-5-19/h6-7,12-13,16,19H,2-5,8-11,14-15H2,1H3
InChIKeyGVSJVOJTIUONBY-UHFFFAOYSA-N
MW672.87 g/mol
LogP5.09
Rot. Bonds7

About 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one

6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 118042975) has the molecular formula C26H29Br2ClN4O3S and a molecular weight of 672.87 g/mol. Its IUPAC name is 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID118042975
Molecular FormulaC26H29Br2ClN4O3S
Molecular Weight672.87 g/mol
Exact Mass670.00
IUPAC Name6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCN(C4CCC4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C26H29Br2ClN4O3S/c1-2-37(35,36)23-7-6-18(29)12-17(23)14-33-16-30-25-20(26(33)34)13-22(27)21(24(25)28)15-31-8-10-32(11-9-31)19-4-3-5-19/h6-7,12-13,16,19H,2-5,8-11,14-15H2,1H3
InChIKeyGVSJVOJTIUONBY-UHFFFAOYSA-N
XLogP5.09
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one (CID 118042975) is 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCN(C4CCC4)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is GVSJVOJTIUONBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Br2ClN4O3S/c1-2-37(35,36)23-7-6-18(29)12-17(23)14-33-16-30-25-20(26(33)34)13-22(27)21(24(25)28)15-31-8-10-32(11-9-31)19-4-3-5-19/h6-7,12-13,16,19H,2-5,8-11,14-15H2,1H3.
What are the key properties of 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one?
6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 672.87 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 118042975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).