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

C29H33N7O3S — CID 175141438

IUPAC4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one
SMILESCCc1nc2ccccc2n1-c1nc(C2CNCCO2)c2sc(CN3CCN(C(=O)C4CCC4)CC3=O)cc2n1
InChIInChI=1S/C29H33N7O3S/c1-2-24-31-20-8-3-4-9-22(20)36(24)29-32-21-14-19(40-27(21)26(33-29)23-15-30-10-13-39-23)16-34-11-12-35(17-25(34)37)28(38)18-6-5-7-18/h3-4,8-9,14,18,23,30H,2,5-7,10-13,15-17H2,1H3
InChIKeyDLMUYHICWCZHKS-UHFFFAOYSA-N
MW559.70 g/mol
LogP3.22
Rot. Bonds6

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

4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one (PubChem CID 175141438) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one
PubChem CID175141438
Molecular FormulaC29H33N7O3S
Molecular Weight559.70 g/mol
Exact Mass559.24
IUPAC Name4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one
SMILESCCc1nc2ccccc2n1-c1nc(C2CNCCO2)c2sc(CN3CCN(C(=O)C4CCC4)CC3=O)cc2n1
InChIInChI=1S/C29H33N7O3S/c1-2-24-31-20-8-3-4-9-22(20)36(24)29-32-21-14-19(40-27(21)26(33-29)23-15-30-10-13-39-23)16-34-11-12-35(17-25(34)37)28(38)18-6-5-7-18/h3-4,8-9,14,18,23,30H,2,5-7,10-13,15-17H2,1H3
InChIKeyDLMUYHICWCZHKS-UHFFFAOYSA-N
XLogP3.22
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one with MolForge

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Related Compounds

1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one
CID 175142493
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
1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one
CID 162665629
1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one
CID 162677270
4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one
CID 118794851
4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride
CID 154903014
2-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92589272
[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 59605288
1-benzyl-3-[4-(cyclobutanecarbonyl)piperazin-1-yl]quinoxalin-2-one
CID 50837523
3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53131479
[1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 67492348
[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-morpholin-2-ylmethanone
CID 24849725

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one?
The IUPAC name of 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one (CID 175141438) is 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one is CCc1nc2ccccc2n1-c1nc(C2CNCCO2)c2sc(CN3CCN(C(=O)C4CCC4)CC3=O)cc2n1.
What is the InChIKey of 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one?
The InChIKey is DLMUYHICWCZHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-2-24-31-20-8-3-4-9-22(20)36(24)29-32-21-14-19(40-27(21)26(33-29)23-15-30-10-13-39-23)16-34-11-12-35(17-25(34)37)28(38)18-6-5-7-18/h3-4,8-9,14,18,23,30H,2,5-7,10-13,15-17H2,1H3.
What are the key properties of 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one?
4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one has a molecular weight of 559.70 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one is sourced from PubChem (CID 175141438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).