4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine

C27H34FN9O — CID 59605674

IUPAC4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(N4CC[C@@H](F)C4)C3)n(C)c2n1
InChIInChI=1S/C27H34FN9O/c1-3-22-29-20-6-4-5-7-21(20)37(22)27-31-25-24(26(32-27)35-10-12-38-13-11-35)30-23(33(25)2)17-34-15-19(16-34)36-9-8-18(28)14-36/h4-7,18-19H,3,8-17H2,1-2H3/t18-/m1/s1
InChIKeyXOVJBPNUOOFTKA-GOSISDBHSA-N
MW519.63 g/mol
LogP2.33
Rot. Bonds6

About 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine

4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine (PubChem CID 59605674) has the molecular formula C27H34FN9O and a molecular weight of 519.63 g/mol. Its IUPAC name is 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
PubChem CID59605674
Molecular FormulaC27H34FN9O
Molecular Weight519.63 g/mol
Exact Mass519.29
IUPAC Name4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(N4CC[C@@H](F)C4)C3)n(C)c2n1
InChIInChI=1S/C27H34FN9O/c1-3-22-29-20-6-4-5-7-21(20)37(22)27-31-25-24(26(32-27)35-10-12-38-13-11-35)30-23(33(25)2)17-34-15-19(16-34)36-9-8-18(28)14-36/h4-7,18-19H,3,8-17H2,1-2H3/t18-/m1/s1
InChIKeyXOVJBPNUOOFTKA-GOSISDBHSA-N
XLogP2.33
TPSA80.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 67492376
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59606135
(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
[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
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 67492671
[(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-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 67492732
4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 67492184
2,6-dimethyl-4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]morpholine
CID 59605739

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine?
The IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine (CID 59605674) is 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine?
The canonical SMILES for 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(N4CC[C@@H](F)C4)C3)n(C)c2n1.
What is the InChIKey of 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine?
The InChIKey is XOVJBPNUOOFTKA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34FN9O/c1-3-22-29-20-6-4-5-7-21(20)37(22)27-31-25-24(26(32-27)35-10-12-38-13-11-35)30-23(33(25)2)17-34-15-19(16-34)36-9-8-18(28)14-36/h4-7,18-19H,3,8-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine?
4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine has a molecular weight of 519.63 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine is sourced from PubChem (CID 59605674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).