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

C22H25BrClN5O3S — CID 122504896

IUPAC6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](NC)C3)c(Br)cc2c1=O
InChIInChI=1S/C22H25BrClN5O3S/c1-3-33(31,32)21-5-4-15(24)9-20(21)27-29-13-26-19-8-14(18(23)10-17(19)22(29)30)11-28-7-6-16(12-28)25-2/h4-5,8-10,13,16,25,27H,3,6-7,11-12H2,1-2H3/t16-/m1/s1
InChIKeyLEFDTQMDJYAAJT-MRXNPFEDSA-N
MW554.90 g/mol
LogP3.27
Rot. Bonds7

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

6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one (PubChem CID 122504896) has the molecular formula C22H25BrClN5O3S and a molecular weight of 554.90 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
PubChem CID122504896
Molecular FormulaC22H25BrClN5O3S
Molecular Weight554.90 g/mol
Exact Mass553.06
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](NC)C3)c(Br)cc2c1=O
InChIInChI=1S/C22H25BrClN5O3S/c1-3-33(31,32)21-5-4-15(24)9-20(21)27-29-13-26-19-8-14(18(23)10-17(19)22(29)30)11-28-7-6-16(12-28)25-2/h4-5,8-10,13,16,25,27H,3,6-7,11-12H2,1-2H3/t16-/m1/s1
InChIKeyLEFDTQMDJYAAJT-MRXNPFEDSA-N
XLogP3.27
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.90
LogP ≤ 53.27
H-Bond Donors ≤ 52
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-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one (CID 122504896) is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](NC)C3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?
The InChIKey is LEFDTQMDJYAAJT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25BrClN5O3S/c1-3-33(31,32)21-5-4-15(24)9-20(21)27-29-13-26-19-8-14(18(23)10-17(19)22(29)30)11-28-7-6-16(12-28)25-2/h4-5,8-10,13,16,25,27H,3,6-7,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one has a molecular weight of 554.90 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 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-(methylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 122504896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).