2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide

C27H33N9O2 — CID 59605997

IUPAC2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=C3CN(C(C)(C)C(N)=O)C3)n(C)c2n1
InChIInChI=1S/C27H33N9O2/c1-5-20-29-18-8-6-7-9-19(18)36(20)26-31-23-22(24(32-26)34-10-12-38-13-11-34)30-21(33(23)4)14-17-15-35(16-17)27(2,3)25(28)37/h6-9,14H,5,10-13,15-16H2,1-4H3,(H2,28,37)
InChIKeyADFXTYYUUPIZRH-UHFFFAOYSA-N
MW515.62 g/mol
LogP2.06
Rot. Bonds6

About 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide

2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide (PubChem CID 59605997) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide
PubChem CID59605997
Molecular FormulaC27H33N9O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC Name2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=C3CN(C(C)(C)C(N)=O)C3)n(C)c2n1
InChIInChI=1S/C27H33N9O2/c1-5-20-29-18-8-6-7-9-19(18)36(20)26-31-23-22(24(32-26)34-10-12-38-13-11-34)30-21(33(23)4)14-17-15-35(16-17)27(2,3)25(28)37/h6-9,14H,5,10-13,15-16H2,1-4H3,(H2,28,37)
InChIKeyADFXTYYUUPIZRH-UHFFFAOYSA-N
XLogP2.06
TPSA120.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741
[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone
CID 58054355
methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate
CID 59605236
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 67492732
1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 56646464
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-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol
CID 59605975
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 59605550
[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 59605288

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide (CID 59605997) is 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=C3CN(C(C)(C)C(N)=O)C3)n(C)c2n1.
What is the InChIKey of 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide?
The InChIKey is ADFXTYYUUPIZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-5-20-29-18-8-6-7-9-19(18)36(20)26-31-23-22(24(32-26)34-10-12-38-13-11-34)30-21(33(23)4)14-17-15-35(16-17)27(2,3)25(28)37/h6-9,14H,5,10-13,15-16H2,1-4H3,(H2,28,37).
What are the key properties of 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide?
2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide has a molecular weight of 515.62 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 59605997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).