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

C24H28BrClN4O3S — CID 160634346

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

6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one (PubChem CID 160634346) has the molecular formula C24H28BrClN4O3S and a molecular weight of 567.94 g/mol. Its IUPAC name is 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
• PubChem CID: 160634346
• Molecular Formula: C24H28BrClN4O3S
• Molecular Weight: 567.94 g/mol
• Exact Mass: 566.08
• IUPAC Name: 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@H](N(C)C)C3)c(Br)cc2c1=O
• InChI: InChI=1S/C24H28BrClN4O3S/c1-4-34(32,33)23-6-5-18(26)9-17(23)13-30-15-27-22-10-16(21(25)11-20(22)24(30)31)12-29-8-7-19(14-29)28(2)3/h5-6,9-11,15,19H,4,7-8,12-14H2,1-3H3/t19-/m0/s1
• InChIKey: RIIONDPGKCUCTP-IBGZPJMESA-N
• XLogP: 3.79
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.94
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?

The IUPAC name of 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one (CID 160634346) is 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@H](N(C)C)C3)c(Br)cc2c1=O.

What is the InChIKey of 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?

The InChIKey is RIIONDPGKCUCTP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28BrClN4O3S/c1-4-34(32,33)23-6-5-18(26)9-17(23)13-30-15-27-22-10-16(21(25)11-20(22)24(30)31)12-29-8-7-19(14-29)28(2)3/h5-6,9-11,15,19H,4,7-8,12-14H2,1-3H3/t19-/m0/s1.

What are the key properties of 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one?

6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one has a molecular weight of 567.94 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 160634346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).