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

C25H29N7O4S2 — CID 162665629

IUPAC1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3=O)cc2n1
InChIInChI=1S/C25H29N7O4S2/c1-3-21-26-18-6-4-5-7-20(18)32(21)25-27-19-14-17(15-30-8-9-31(16-22(30)33)38(2,34)35)37-23(19)24(28-25)29-10-12-36-13-11-29/h4-7,14H,3,8-13,15-16H2,1-2H3
InChIKeyKSKZOVANURPBGN-UHFFFAOYSA-N
MW555.69 g/mol
LogP2.03
Rot. Bonds6

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

1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one (PubChem CID 162665629) has the molecular formula C25H29N7O4S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one
PubChem CID162665629
Molecular FormulaC25H29N7O4S2
Molecular Weight555.69 g/mol
Exact Mass555.17
IUPAC Name1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3=O)cc2n1
InChIInChI=1S/C25H29N7O4S2/c1-3-21-26-18-6-4-5-7-20(18)32(21)25-27-19-14-17(15-30-8-9-31(16-22(30)33)38(2,34)35)37-23(19)24(28-25)29-10-12-36-13-11-29/h4-7,14H,3,8-13,15-16H2,1-2H3
InChIKeyKSKZOVANURPBGN-UHFFFAOYSA-N
XLogP2.03
TPSA113.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 52.03
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-ethylsulfonylpiperazin-2-one
CID 162677270
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-[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
[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]hydrazine
CID 66553869
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
4-[2-(2-methylbenzimidazol-1-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593144
4-[2-(2-methyl-3H-benzimidazol-5-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24995106
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
CID 59605531

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-methylsulfonylpiperazin-2-one?
The IUPAC name of 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one (CID 162665629) is 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-2-one?
The canonical SMILES for 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)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-methylsulfonylpiperazin-2-one?
The InChIKey is KSKZOVANURPBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S2/c1-3-21-26-18-6-4-5-7-20(18)32(21)25-27-19-14-17(15-30-8-9-31(16-22(30)33)38(2,34)35)37-23(19)24(28-25)29-10-12-36-13-11-29/h4-7,14H,3,8-13,15-16H2,1-2H3.
What are the key properties of 1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one?
1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one has a molecular weight of 555.69 g/mol, XLogP of 2.03, 6 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-methylsulfonylpiperazin-2-one is sourced from PubChem (CID 162665629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).