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

C25H31N9O2 — CID 59605741

IUPAC[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C)CC3)n(C)c2n1
InChIInChI=1S/C25H31N9O2/c1-4-19-26-17-7-5-6-8-18(17)34(19)25-28-21-20(22(29-25)32-13-15-36-16-14-32)27-23(31(21)3)24(35)33-11-9-30(2)10-12-33/h5-8H,4,9-16H2,1-3H3
InChIKeyYWLMMKIXRLQRKL-UHFFFAOYSA-N
MW489.58 g/mol
LogP1.49
Rot. Bonds4

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

[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 59605741) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID59605741
Molecular FormulaC25H31N9O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C)CC3)n(C)c2n1
InChIInChI=1S/C25H31N9O2/c1-4-19-26-17-7-5-6-8-18(17)34(19)25-28-21-20(22(29-25)32-13-15-36-16-14-32)27-23(31(21)3)24(35)33-11-9-30(2)10-12-33/h5-8H,4,9-16H2,1-3H3
InChIKeyYWLMMKIXRLQRKL-UHFFFAOYSA-N
XLogP1.49
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 59605550
[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-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 67492807
[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone
CID 58054355
1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 56646464
[(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-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone (CID 59605741) is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C)CC3)n(C)c2n1.
What is the InChIKey of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YWLMMKIXRLQRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2/c1-4-19-26-17-7-5-6-8-18(17)34(19)25-28-21-20(22(29-25)32-13-15-36-16-14-32)27-23(31(21)3)24(35)33-11-9-30(2)10-12-33/h5-8H,4,9-16H2,1-3H3.
What are the key properties of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 489.58 g/mol, XLogP of 1.49, 4 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-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 59605741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).