ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate

C26H24F2N8O3 — CID 53245500

IUPACethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cc(F)cc(F)c3)nc12
InChIInChI=1S/C26H24F2N8O3/c1-2-39-25(37)18-4-3-5-19-21(18)32-20(31-19)13-29-23-22-24(34-26(33-23)35-6-8-38-9-7-35)36(14-30-22)17-11-15(27)10-16(28)12-17/h3-5,10-12,14H,2,6-9,13H2,1H3,(H,31,32)(H,29,33,34)
InChIKeyXGIUEHDJIANWLQ-UHFFFAOYSA-N
MW534.53 g/mol
LogP3.60
Rot. Bonds7

About ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate

ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 53245500) has the molecular formula C26H24F2N8O3 and a molecular weight of 534.53 g/mol. Its IUPAC name is ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID53245500
Molecular FormulaC26H24F2N8O3
Molecular Weight534.53 g/mol
Exact Mass534.19
IUPAC Nameethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cc(F)cc(F)c3)nc12
InChIInChI=1S/C26H24F2N8O3/c1-2-39-25(37)18-4-3-5-19-21(18)32-20(31-19)13-29-23-22-24(34-26(33-23)35-6-8-38-9-7-35)36(14-30-22)17-11-15(27)10-16(28)12-17/h3-5,10-12,14H,2,6-9,13H2,1H3,(H,31,32)(H,29,33,34)
InChIKeyXGIUEHDJIANWLQ-UHFFFAOYSA-N
XLogP3.60
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (CID 53245500) is ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cc(F)cc(F)c3)nc12.
What is the InChIKey of ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is XGIUEHDJIANWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O3/c1-2-39-25(37)18-4-3-5-19-21(18)32-20(31-19)13-29-23-22-24(34-26(33-23)35-6-8-38-9-7-35)36(14-30-22)17-11-15(27)10-16(28)12-17/h3-5,10-12,14H,2,6-9,13H2,1H3,(H,31,32)(H,29,33,34).
What are the key properties of ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 534.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 53245500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).