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

C23H27BrClN5O3S — CID 122505082

IUPAC6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](N(C)C)C3)c(Br)cc2c1=O
InChIInChI=1S/C23H27BrClN5O3S/c1-4-34(32,33)22-6-5-16(25)10-21(22)27-30-14-26-20-9-15(19(24)11-18(20)23(30)31)12-29-8-7-17(13-29)28(2)3/h5-6,9-11,14,17,27H,4,7-8,12-13H2,1-3H3/t17-/m1/s1
InChIKeyFNGWYJLZBHSBSZ-QGZVFWFLSA-N
MW568.93 g/mol
LogP3.62
Rot. Bonds7

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

6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one (PubChem CID 122505082) has the molecular formula C23H27BrClN5O3S and a molecular weight of 568.93 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
PubChem CID122505082
Molecular FormulaC23H27BrClN5O3S
Molecular Weight568.93 g/mol
Exact Mass567.07
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](N(C)C)C3)c(Br)cc2c1=O
InChIInChI=1S/C23H27BrClN5O3S/c1-4-34(32,33)22-6-5-16(25)10-21(22)27-30-14-26-20-9-15(19(24)11-18(20)23(30)31)12-29-8-7-17(13-29)28(2)3/h5-6,9-11,14,17,27H,4,7-8,12-13H2,1-3H3/t17-/m1/s1
InChIKeyFNGWYJLZBHSBSZ-QGZVFWFLSA-N
XLogP3.62
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.93
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one (CID 122505082) is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](N(C)C)C3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?
The InChIKey is FNGWYJLZBHSBSZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27BrClN5O3S/c1-4-34(32,33)22-6-5-16(25)10-21(22)27-30-14-26-20-9-15(19(24)11-18(20)23(30)31)12-29-8-7-17(13-29)28(2)3/h5-6,9-11,14,17,27H,4,7-8,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one has a molecular weight of 568.93 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 122505082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).