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

C24H27N9O3 — CID 137100566

IUPACethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C/N=C3\NC(N4CCNCC4)Nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C24H27N9O3/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/h3-5,10-11,13-14,24-25,31H,2,6-9,12H2,1H3,(H,26,30)(H,28,29)
InChIKeyCZQFCQOLJIYVAZ-UHFFFAOYSA-N
MW489.54 g/mol
LogP1.67
Rot. Bonds6

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

ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 137100566) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID137100566
Molecular FormulaC24H27N9O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Nameethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C/N=C3\NC(N4CCNCC4)Nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C24H27N9O3/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/h3-5,10-11,13-14,24-25,31H,2,6-9,12H2,1H3,(H,26,30)(H,28,29)
InChIKeyCZQFCQOLJIYVAZ-UHFFFAOYSA-N
XLogP1.67
TPSA137.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

9-(3-aminobenzyl)-6-(2-furyl)-9H-purine-2-amine
CID 9836155
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(oxaloamino)-1H-indol-3-yl]propanoic acid
CID 491146
5-[[4-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 3012719
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750
4-[2-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid
CID 3012674
5-[[3-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 3012722
5-[[(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 5743093
N-benzyl-6-(furan-2-yl)-2-methylpurine-9-carboxamide
CID 44449493
Methyl 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzoate
CID 44449728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate (CID 137100566) is ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(C/N=C3\NC(N4CCNCC4)Nc4c3ncn4-c3ccoc3)[nH]c2c1.
What is the InChIKey of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is CZQFCQOLJIYVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3/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/h3-5,10-11,13-14,24-25,31H,2,6-9,12H2,1H3,(H,26,30)(H,28,29).
What are the key properties of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 137100566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).