[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C29H37N9O2 — CID 59605288

IUPAC[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC[C@@H](C(=O)N4CCCC4)C3)n(C)c2n1
InChIInChI=1S/C29H37N9O2/c1-3-23-30-21-8-4-5-9-22(21)38(23)29-32-26-25(27(33-29)36-14-16-40-17-15-36)31-24(34(26)2)19-35-13-10-20(18-35)28(39)37-11-6-7-12-37/h4-5,8-9,20H,3,6-7,10-19H2,1-2H3/t20-/m1/s1
InChIKeyODRZQLIIFLAFKA-HXUWFJFHSA-N
MW543.68 g/mol
LogP2.55
Rot. Bonds6

About [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 59605288) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID59605288
Molecular FormulaC29H37N9O2
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Name[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC[C@@H](C(=O)N4CCCC4)C3)n(C)c2n1
InChIInChI=1S/C29H37N9O2/c1-3-23-30-21-8-4-5-9-22(21)38(23)29-32-26-25(27(33-29)36-14-16-40-17-15-36)31-24(34(26)2)19-35-13-10-20(18-35)28(39)37-11-6-7-12-37/h4-5,8-9,20H,3,6-7,10-19H2,1-2H3/t20-/m1/s1
InChIKeyODRZQLIIFLAFKA-HXUWFJFHSA-N
XLogP2.55
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[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,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine
CID 67492883
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 67492376
4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 59605674
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605215
N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide
CID 59605896
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 67492732
2-[1-[[2-[2-(hydroxymethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605804
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 67492671
[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 [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 59605288) is [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC[C@@H](C(=O)N4CCCC4)C3)n(C)c2n1.
What is the InChIKey of [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ODRZQLIIFLAFKA-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-3-23-30-21-8-4-5-9-22(21)38(23)29-32-26-25(27(33-29)36-14-16-40-17-15-36)31-24(34(26)2)19-35-13-10-20(18-35)28(39)37-11-6-7-12-37/h4-5,8-9,20H,3,6-7,10-19H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 543.68 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59605288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).