ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate

C26H25FN8O3 — CID 53245504

IUPACethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)nc12
InChIInChI=1S/C26H25FN8O3/c1-2-38-25(36)18-7-4-8-19-21(18)31-20(30-19)14-28-23-22-24(33-26(32-23)34-9-11-37-12-10-34)35(15-29-22)17-6-3-5-16(27)13-17/h3-8,13,15H,2,9-12,14H2,1H3,(H,30,31)(H,28,32,33)
InChIKeyIBMXNBNVBQBDGJ-UHFFFAOYSA-N
MW516.54 g/mol
LogP3.46
Rot. Bonds7

About ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate

ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 53245504) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID53245504
Molecular FormulaC26H25FN8O3
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Nameethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)nc12
InChIInChI=1S/C26H25FN8O3/c1-2-38-25(36)18-7-4-8-19-21(18)31-20(30-19)14-28-23-22-24(33-26(32-23)34-9-11-37-12-10-34)35(15-29-22)17-6-3-5-16(27)13-17/h3-8,13,15H,2,9-12,14H2,1H3,(H,30,31)(H,28,32,33)
InChIKeyIBMXNBNVBQBDGJ-UHFFFAOYSA-N
XLogP3.46
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (CID 53245504) is ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)nc12.
What is the InChIKey of ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is IBMXNBNVBQBDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-2-38-25(36)18-7-4-8-19-21(18)31-20(30-19)14-28-23-22-24(33-26(32-23)34-9-11-37-12-10-34)35(15-29-22)17-6-3-5-16(27)13-17/h3-8,13,15H,2,9-12,14H2,1H3,(H,30,31)(H,28,32,33).
What are the key properties of ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 516.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 53245504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).