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

C24H24N8O3S — CID 45100427

IUPACethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C24H24N8O3S/c1-2-35-23(33)16-4-3-5-17-19(16)28-18(27-17)12-25-21-20-22(32(14-26-20)15-6-11-36-13-15)30-24(29-21)31-7-9-34-10-8-31/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyAPFILAQAFLRBIV-UHFFFAOYSA-N
MW504.58 g/mol
LogP3.38
Rot. Bonds7

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

ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 45100427) has the molecular formula C24H24N8O3S and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID45100427
Molecular FormulaC24H24N8O3S
Molecular Weight504.58 g/mol
Exact Mass504.17
IUPAC Nameethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C24H24N8O3S/c1-2-35-23(33)16-4-3-5-17-19(16)28-18(27-17)12-25-21-20-22(32(14-26-20)15-6-11-36-13-15)30-24(29-21)31-7-9-34-10-8-31/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyAPFILAQAFLRBIV-UHFFFAOYSA-N
XLogP3.38
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate (CID 45100427) is ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.
What is the InChIKey of ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is APFILAQAFLRBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O3S/c1-2-35-23(33)16-4-3-5-17-19(16)28-18(27-17)12-25-21-20-22(32(14-26-20)15-6-11-36-13-15)30-24(29-21)31-7-9-34-10-8-31/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,27,28)(H,25,29,30).
What are the key properties of ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 45100427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).