1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one

C27H33N9O4 — CID 175142493

IUPAC1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one
SMILESCCc1nc2ccccc2n1-c1nc(C2CNCCO2)c2nc(CN3CCN(C(=O)C(C)O)CC3=O)n(C)c2n1
InChIInChI=1S/C27H33N9O4/c1-4-20-29-17-7-5-6-8-18(17)36(20)27-31-23(19-13-28-9-12-40-19)24-25(32-27)33(3)21(30-24)14-34-10-11-35(15-22(34)38)26(39)16(2)37/h5-8,16,19,28,37H,4,9-15H2,1-3H3
InChIKeyCWVBWXCXMSIWLB-UHFFFAOYSA-N
MW547.62 g/mol
LogP0.48
Rot. Bonds6

About 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one

1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one (PubChem CID 175142493) has the molecular formula C27H33N9O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one.

Molecular Properties

Compound Name1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one
PubChem CID175142493
Molecular FormulaC27H33N9O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC Name1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one
SMILESCCc1nc2ccccc2n1-c1nc(C2CNCCO2)c2nc(CN3CCN(C(=O)C(C)O)CC3=O)n(C)c2n1
InChIInChI=1S/C27H33N9O4/c1-4-20-29-17-7-5-6-8-18(17)36(20)27-31-23(19-13-28-9-12-40-19)24-25(32-27)33(3)21(30-24)14-34-10-11-35(15-22(34)38)26(39)16(2)37/h5-8,16,19,28,37H,4,9-15H2,1-3H3
InChIKeyCWVBWXCXMSIWLB-UHFFFAOYSA-N
XLogP0.48
TPSA143.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-(cyclobutanecarbonyl)-1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-2-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one
CID 175141438
(2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one
CID 59605392
1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 59605545
[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
[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 59605288
4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 67492184
(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide
CID 59605230
4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
CID 59605713
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741
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
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 67492732
2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol
CID 90898026

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one?
The IUPAC name of 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one (CID 175142493) is 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one.
What is the SMILES notation for 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one?
The canonical SMILES for 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one is CCc1nc2ccccc2n1-c1nc(C2CNCCO2)c2nc(CN3CCN(C(=O)C(C)O)CC3=O)n(C)c2n1.
What is the InChIKey of 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one?
The InChIKey is CWVBWXCXMSIWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O4/c1-4-20-29-17-7-5-6-8-18(17)36(20)27-31-23(19-13-28-9-12-40-19)24-25(32-27)33(3)21(30-24)14-34-10-11-35(15-22(34)38)26(39)16(2)37/h5-8,16,19,28,37H,4,9-15H2,1-3H3.
What are the key properties of 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one?
1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one has a molecular weight of 547.62 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-2-ylpurin-8-yl]methyl]-4-(2-hydroxypropanoyl)piperazin-2-one is sourced from PubChem (CID 175142493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).