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

C24H28BrClN4O3S — CID 160634346

IUPAC6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@H](N(C)C)C3)c(Br)cc2c1=O
InChIInChI=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
InChIKeyRIIONDPGKCUCTP-IBGZPJMESA-N
MW567.94 g/mol
LogP3.79
Rot. Bonds7

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 Name6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
PubChem CID160634346
Molecular FormulaC24H28BrClN4O3S
Molecular Weight567.94 g/mol
Exact Mass566.08
IUPAC Name6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@H](N(C)C)C3)c(Br)cc2c1=O
InChIInChI=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
InChIKeyRIIONDPGKCUCTP-IBGZPJMESA-N
XLogP3.79
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.94
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).