ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate

C24H25N9O3 — CID 56955967

IUPACethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C24H25N9O3/c1-2-36-23(34)15-3-4-17-18(11-15)29-19(28-17)12-26-21-20-22(33(14-27-20)16-5-10-35-13-16)31-24(30-21)32-8-6-25-7-9-32/h3-5,10-11,13-14,25H,2,6-9,12H2,1H3,(H,28,29)(H,26,30,31)
InChIKeyGMFPWVZAQSWAKD-UHFFFAOYSA-N
MW487.52 g/mol
LogP2.48
Rot. Bonds7

About ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate

ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 56955967) has the molecular formula C24H25N9O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID56955967
Molecular FormulaC24H25N9O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Nameethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C24H25N9O3/c1-2-36-23(34)15-3-4-17-18(11-15)29-19(28-17)12-26-21-20-22(33(14-27-20)16-5-10-35-13-16)31-24(30-21)32-8-6-25-7-9-32/h3-5,10-11,13-14,25H,2,6-9,12H2,1H3,(H,28,29)(H,26,30,31)
InChIKeyGMFPWVZAQSWAKD-UHFFFAOYSA-N
XLogP2.48
TPSA139.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate (CID 56955967) is ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.
What is the InChIKey of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is GMFPWVZAQSWAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O3/c1-2-36-23(34)15-3-4-17-18(11-15)29-19(28-17)12-26-21-20-22(33(14-27-20)16-5-10-35-13-16)31-24(30-21)32-8-6-25-7-9-32/h3-5,10-11,13-14,25H,2,6-9,12H2,1H3,(H,28,29)(H,26,30,31).
What are the key properties of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 56955967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).