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

C25H32N8O4 — CID 50930768

IUPACethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOCC(C)n1cnc2c(NCc3nc4c(C(=O)OCC)cccc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C25H32N8O4/c1-4-35-14-16(3)33-15-27-21-22(30-25(31-23(21)33)32-9-11-36-12-10-32)26-13-19-28-18-8-6-7-17(20(18)29-19)24(34)37-5-2/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,28,29)(H,26,30,31)
InChIKeyLBZYSPOSARGDDV-UHFFFAOYSA-N
MW508.58 g/mol
LogP2.93
Rot. Bonds10

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

ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 50930768) has the molecular formula C25H32N8O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID50930768
Molecular FormulaC25H32N8O4
Molecular Weight508.58 g/mol
Exact Mass508.25
IUPAC Nameethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOCC(C)n1cnc2c(NCc3nc4c(C(=O)OCC)cccc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C25H32N8O4/c1-4-35-14-16(3)33-15-27-21-22(30-25(31-23(21)33)32-9-11-36-12-10-32)26-13-19-28-18-8-6-7-17(20(18)29-19)24(34)37-5-2/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,28,29)(H,26,30,31)
InChIKeyLBZYSPOSARGDDV-UHFFFAOYSA-N
XLogP2.93
TPSA132.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (CID 50930768) is ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is CCOCC(C)n1cnc2c(NCc3nc4c(C(=O)OCC)cccc4[nH]3)nc(N3CCOCC3)nc21.
What is the InChIKey of ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is LBZYSPOSARGDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O4/c1-4-35-14-16(3)33-15-27-21-22(30-25(31-23(21)33)32-9-11-36-12-10-32)26-13-19-28-18-8-6-7-17(20(18)29-19)24(34)37-5-2/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,28,29)(H,26,30,31).
What are the key properties of ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 50930768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).