1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one

C26H31N7O4S2 — CID 162677270

IUPAC1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(=O)(=O)CC)CC3=O)cc2n1
InChIInChI=1S/C26H31N7O4S2/c1-3-22-27-19-7-5-6-8-21(19)33(22)26-28-20-15-18(38-24(20)25(29-26)30-11-13-37-14-12-30)16-31-9-10-32(17-23(31)34)39(35,36)4-2/h5-8,15H,3-4,9-14,16-17H2,1-2H3
InChIKeyWLIGPLRORKGZBZ-UHFFFAOYSA-N
MW569.71 g/mol
LogP2.42
Rot. Bonds7

About 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one

1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one (PubChem CID 162677270) has the molecular formula C26H31N7O4S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one
PubChem CID162677270
Molecular FormulaC26H31N7O4S2
Molecular Weight569.71 g/mol
Exact Mass569.19
IUPAC Name1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(=O)(=O)CC)CC3=O)cc2n1
InChIInChI=1S/C26H31N7O4S2/c1-3-22-27-19-7-5-6-8-21(19)33(22)26-28-20-15-18(38-24(20)25(29-26)30-11-13-37-14-12-30)16-31-9-10-32(17-23(31)34)39(35,36)4-2/h5-8,15H,3-4,9-14,16-17H2,1-2H3
InChIKeyWLIGPLRORKGZBZ-UHFFFAOYSA-N
XLogP2.42
TPSA113.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one
CID 162665629
2-[4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-3-oxopiperazin-1-yl]acetamide
CID 162660281
4-[2-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59582499
4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one
CID 175141438
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 54577773
4-[2-(2-methylbenzimidazol-1-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593144
4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine
CID 59606169
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761
4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
CID 59605531
4-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-N-pyridin-4-yl-1,3,5-triazin-2-amine
CID 163440865
1-[[2-(benzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 59605427
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one?
The IUPAC name of 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one (CID 162677270) is 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one.
What is the SMILES notation for 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one?
The canonical SMILES for 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(=O)(=O)CC)CC3=O)cc2n1.
What is the InChIKey of 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one?
The InChIKey is WLIGPLRORKGZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S2/c1-3-22-27-19-7-5-6-8-21(19)33(22)26-28-20-15-18(38-24(20)25(29-26)30-11-13-37-14-12-30)16-31-9-10-32(17-23(31)34)39(35,36)4-2/h5-8,15H,3-4,9-14,16-17H2,1-2H3.
What are the key properties of 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one?
1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one has a molecular weight of 569.71 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one is sourced from PubChem (CID 162677270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).