6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one

C32H36N8O3S — CID 174240588

IUPAC6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
SMILESCC(CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)CC1)Nc1ncnc2c(-c3cccc(CN(C)C)c3)cccc12
InChIInChI=1S/C32H36N8O3S/c1-22(19-39-12-14-40(15-13-39)44(42,43)25-10-11-28-29(17-25)33-18-30(41)37-28)36-32-27-9-5-8-26(31(27)34-21-35-32)24-7-4-6-23(16-24)20-38(2)3/h4-11,16-18,21-22H,12-15,19-20H2,1-3H3,(H,37,41)(H,34,35,36)
InChIKeyAFIUAFNDJVMGRR-UHFFFAOYSA-N
MW612.76 g/mol
LogP3.40
Rot. Bonds9

About 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one

6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one (PubChem CID 174240588) has the molecular formula C32H36N8O3S and a molecular weight of 612.76 g/mol. Its IUPAC name is 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
PubChem CID174240588
Molecular FormulaC32H36N8O3S
Molecular Weight612.76 g/mol
Exact Mass612.26
IUPAC Name6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
SMILESCC(CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)CC1)Nc1ncnc2c(-c3cccc(CN(C)C)c3)cccc12
InChIInChI=1S/C32H36N8O3S/c1-22(19-39-12-14-40(15-13-39)44(42,43)25-10-11-28-29(17-25)33-18-30(41)37-28)36-32-27-9-5-8-26(31(27)34-21-35-32)24-7-4-6-23(16-24)20-38(2)3/h4-11,16-18,21-22H,12-15,19-20H2,1-3H3,(H,37,41)(H,34,35,36)
InChIKeyAFIUAFNDJVMGRR-UHFFFAOYSA-N
XLogP3.40
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.76
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
CID 171725748
5-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 174187371
6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 170555525
1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 174240547
N-[1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
CID 170352880
N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
CID 164852538
methyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
CID 170555463
methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate
CID 174240513
N-[1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 174200262
methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
CID 174240532
methyl N-[4-methyl-5-[4-[(2S)-2-[[8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate
CID 170555439
methyl N-[4-methyl-5-[4-[2-[[8-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate
CID 174240516

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?
The IUPAC name of 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one (CID 174240588) is 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one.
What is the SMILES notation for 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?
The canonical SMILES for 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one is CC(CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)CC1)Nc1ncnc2c(-c3cccc(CN(C)C)c3)cccc12.
What is the InChIKey of 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?
The InChIKey is AFIUAFNDJVMGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3S/c1-22(19-39-12-14-40(15-13-39)44(42,43)25-10-11-28-29(17-25)33-18-30(41)37-28)36-32-27-9-5-8-26(31(27)34-21-35-32)24-7-4-6-23(16-24)20-38(2)3/h4-11,16-18,21-22H,12-15,19-20H2,1-3H3,(H,37,41)(H,34,35,36).
What are the key properties of 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?
6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one has a molecular weight of 612.76 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one is sourced from PubChem (CID 174240588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).