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

C26H25FN8O3 — CID 53245511

IUPACethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccccc3F)nc12
InChIInChI=1S/C26H25FN8O3/c1-2-38-25(36)16-6-5-8-18-21(16)31-20(30-18)14-28-23-22-24(33-26(32-23)34-10-12-37-13-11-34)35(15-29-22)19-9-4-3-7-17(19)27/h3-9,15H,2,10-14H2,1H3,(H,30,31)(H,28,32,33)
InChIKeyDJPMFEIMFBBONO-UHFFFAOYSA-N
MW516.54 g/mol
LogP3.46
Rot. Bonds7

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

ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 53245511) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID53245511
Molecular FormulaC26H25FN8O3
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Nameethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccccc3F)nc12
InChIInChI=1S/C26H25FN8O3/c1-2-38-25(36)16-6-5-8-18-21(16)31-20(30-18)14-28-23-22-24(33-26(32-23)34-10-12-37-13-11-34)35(15-29-22)19-9-4-3-7-17(19)27/h3-9,15H,2,10-14H2,1H3,(H,30,31)(H,28,32,33)
InChIKeyDJPMFEIMFBBONO-UHFFFAOYSA-N
XLogP3.46
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

1H-Benzimidazole-4-carboxylic acid quinuclidine-3-yl ester
CID 5223337
ethyl 4-[3-[2-(morpholin-4-ylmethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89616005
ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 91928597
Benzyl 2-amino-1-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 662561
1H-Benzoimidazole-4-carboxylic acid 9-methyl-9-aza-bicyclo[3.3.1]non-3-yl ester
CID 4161870
1-Methylpiperidin-4-yl 1H-benzimidazole-4-carboxylate
CID 15544721
1H-Benzoimidazole-4-carboxylic acid 1-butyl-piperidin-4-ylmethyl ester
CID 15544722
ethyl 3-[(2-amino-7H-purin-6-yl)amino]benzoate
CID 16420340
ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate
CID 44528980
Methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate
CID 56595549
2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazole-4-carboxylic acid methyl ester
CID 136118032
methyl 4-{[3-(piperidin-1-yl)propyl]amino}-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (CID 53245511) is ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccccc3F)nc12.
What is the InChIKey of ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is DJPMFEIMFBBONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-2-38-25(36)16-6-5-8-18-21(16)31-20(30-18)14-28-23-22-24(33-26(32-23)34-10-12-37-13-11-34)35(15-29-22)19-9-4-3-7-17(19)27/h3-9,15H,2,10-14H2,1H3,(H,30,31)(H,28,32,33).
What are the key properties of ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 516.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 53245511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).