[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C26H30F3N9O2 — CID 59605550

IUPAC[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(CC(F)(F)F)CC3)n(C)c2n1
InChIInChI=1S/C26H30F3N9O2/c1-3-19-30-17-6-4-5-7-18(17)38(19)25-32-21-20(22(33-25)36-12-14-40-15-13-36)31-23(34(21)2)24(39)37-10-8-35(9-11-37)16-26(27,28)29/h4-7H,3,8-16H2,1-2H3
InChIKeyLMLAURRIAUDHLW-UHFFFAOYSA-N
MW557.58 g/mol
LogP2.42
Rot. Bonds5

About [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 59605550) has the molecular formula C26H30F3N9O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID59605550
Molecular FormulaC26H30F3N9O2
Molecular Weight557.58 g/mol
Exact Mass557.25
IUPAC Name[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(CC(F)(F)F)CC3)n(C)c2n1
InChIInChI=1S/C26H30F3N9O2/c1-3-19-30-17-6-4-5-7-18(17)38(19)25-32-21-20(22(33-25)36-12-14-40-15-13-36)31-23(34(21)2)24(39)37-10-8-35(9-11-37)16-26(27,28)29/h4-7H,3,8-16H2,1-2H3
InChIKeyLMLAURRIAUDHLW-UHFFFAOYSA-N
XLogP2.42
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
CID 59605713
1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 59605545
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 67492732
[2-[2-(2-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 59605441
2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile
CID 59605206
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
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 67492807
[(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-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
CID 59605531
[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone
CID 59605824

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 59605550) is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(CC(F)(F)F)CC3)n(C)c2n1.
What is the InChIKey of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is LMLAURRIAUDHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O2/c1-3-19-30-17-6-4-5-7-18(17)38(19)25-32-21-20(22(33-25)36-12-14-40-15-13-36)31-23(34(21)2)24(39)37-10-8-35(9-11-37)16-26(27,28)29/h4-7H,3,8-16H2,1-2H3.
What are the key properties of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 557.58 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59605550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).