[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone

C24H27FN8O2 — CID 67492732

IUPAC[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCC(F)C3)n(C)c2n1
InChIInChI=1S/C24H27FN8O2/c1-3-18-26-16-6-4-5-7-17(16)33(18)24-28-20-19(21(29-24)31-10-12-35-13-11-31)27-22(30(20)2)23(34)32-9-8-15(25)14-32/h4-7,15H,3,8-14H2,1-2H3
InChIKeyBMKAMZSIWWZCEA-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.29
Rot. Bonds4

About [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone

[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone (PubChem CID 67492732) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
PubChem CID67492732
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCC(F)C3)n(C)c2n1
InChIInChI=1S/C24H27FN8O2/c1-3-18-26-16-6-4-5-7-17(16)33(18)24-28-20-19(21(29-24)31-10-12-35-13-11-31)27-22(30(20)2)23(34)32-9-8-15(25)14-32/h4-7,15H,3,8-14H2,1-2H3
InChIKeyBMKAMZSIWWZCEA-UHFFFAOYSA-N
XLogP2.29
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 59605550
[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
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
[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone
CID 69087864
[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-(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]-(3-fluoropyrrolidin-1-yl)methanone?
The IUPAC name of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone (CID 67492732) is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCC(F)C3)n(C)c2n1.
What is the InChIKey of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone?
The InChIKey is BMKAMZSIWWZCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-3-18-26-16-6-4-5-7-17(16)33(18)24-28-20-19(21(29-24)31-10-12-35-13-11-31)27-22(30(20)2)23(34)32-9-8-15(25)14-32/h4-7,15H,3,8-14H2,1-2H3.
What are the key properties of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone?
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone has a molecular weight of 478.53 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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]-(3-fluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 67492732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).