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

C25H28Br2ClN5O3S — CID 122504883

IUPAC6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)c(CN3CCN(C4CCC4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C25H28Br2ClN5O3S/c1-2-37(35,36)22-7-6-16(28)12-21(22)30-33-15-29-24-18(25(33)34)13-20(26)19(23(24)27)14-31-8-10-32(11-9-31)17-4-3-5-17/h6-7,12-13,15,17,30H,2-5,8-11,14H2,1H3
InChIKeyAGLQOUOAVRBKCB-UHFFFAOYSA-N
MW673.86 g/mol
LogP4.91
Rot. Bonds7

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

6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 122504883) has the molecular formula C25H28Br2ClN5O3S and a molecular weight of 673.86 g/mol. Its IUPAC name is 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID122504883
Molecular FormulaC25H28Br2ClN5O3S
Molecular Weight673.86 g/mol
Exact Mass671.00
IUPAC Name6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)c(CN3CCN(C4CCC4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C25H28Br2ClN5O3S/c1-2-37(35,36)22-7-6-16(28)12-21(22)30-33-15-29-24-18(25(33)34)13-20(26)19(23(24)27)14-31-8-10-32(11-9-31)17-4-3-5-17/h6-7,12-13,15,17,30H,2-5,8-11,14H2,1H3
InChIKeyAGLQOUOAVRBKCB-UHFFFAOYSA-N
XLogP4.91
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one (CID 122504883) is 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)c(CN3CCN(C4CCC4)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is AGLQOUOAVRBKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Br2ClN5O3S/c1-2-37(35,36)22-7-6-16(28)12-21(22)30-33-15-29-24-18(25(33)34)13-20(26)19(23(24)27)14-31-8-10-32(11-9-31)17-4-3-5-17/h6-7,12-13,15,17,30H,2-5,8-11,14H2,1H3.
What are the key properties of 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one?
6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 673.86 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 122504883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).