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

C26H26F3N9O5 — CID 56955984

IUPACethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N9O3.C2HF3O2/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;3-2(4,5)1(6)7/h3-5,10-11,13-14,25H,2,6-9,12H2,1H3,(H,28,29)(H,26,30,31);(H,6,7)
InChIKeyMVWHSHDGDALWMR-UHFFFAOYSA-N
MW601.55 g/mol
LogP3.12
Rot. Bonds7

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

ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 56955984) has the molecular formula C26H26F3N9O5 and a molecular weight of 601.55 g/mol. Its IUPAC name is ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID56955984
Molecular FormulaC26H26F3N9O5
Molecular Weight601.55 g/mol
Exact Mass601.20
IUPAC Nameethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N9O3.C2HF3O2/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;3-2(4,5)1(6)7/h3-5,10-11,13-14,25H,2,6-9,12H2,1H3,(H,28,29)(H,26,30,31);(H,6,7)
InChIKeyMVWHSHDGDALWMR-UHFFFAOYSA-N
XLogP3.12
TPSA176.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 56955984) is ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is MVWHSHDGDALWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O3.C2HF3O2/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;3-2(4,5)1(6)7/h3-5,10-11,13-14,25H,2,6-9,12H2,1H3,(H,28,29)(H,26,30,31);(H,6,7).
What are the key properties of ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 601.55 g/mol, XLogP of 3.12, 7 rotatable bonds, 4 hydrogen bond donors, and 12 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56955984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).