2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole

C97H130N24 — CID 163669173

IUPAC2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole
SMILESCCc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C.[2H]C([2H])([2H])N1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5C)N4C)nc23)CC1.[2H]C([2H])([2H])N1[C@@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)CCC[C@H]1c1ncccc1C.[2H]C([2H])([2H])c1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C
InChIInChI=1S/C25H34N6.3C24H32N6/c1-4-18-8-7-13-26-23(18)20-10-6-12-22(30(20)3)25-27-19-9-5-11-21(24(19)28-25)31-16-14-29(2)15-17-31;3*1-17-7-6-12-25-22(17)19-9-5-11-21(29(19)3)24-26-18-8-4-10-20(23(18)27-24)30-15-13-28(2)14-16-30/h5,7-9,11,13,20,22H,4,6,10,12,14-17H2,1-3H3,(H,27,28);3*4,6-8,10,12,19,21H,5,9,11,13-16H2,1-3H3,(H,26,27)/t20-,22+;3*19-,21+/m0000/s1/i;3D3;2D3;1D3
InChIKeyJBAHZLYJRMUZQL-CHYCMPRJSA-N
MW1641.33 g/mol
LogP15.92
Rot. Bonds16

About 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole

2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole (PubChem CID 163669173) has the molecular formula C97H130N24 and a molecular weight of 1641.33 g/mol. Its IUPAC name is 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole
PubChem CID163669173
Molecular FormulaC97H130N24
Molecular Weight1641.33 g/mol
Exact Mass1640.15
IUPAC Name2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole
SMILESCCc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C.[2H]C([2H])([2H])N1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5C)N4C)nc23)CC1.[2H]C([2H])([2H])N1[C@@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)CCC[C@H]1c1ncccc1C.[2H]C([2H])([2H])c1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C
InChIInChI=1S/C25H34N6.3C24H32N6/c1-4-18-8-7-13-26-23(18)20-10-6-12-22(30(20)3)25-27-19-9-5-11-21(24(19)28-25)31-16-14-29(2)15-17-31;3*1-17-7-6-12-25-22(17)19-9-5-11-21(29(19)3)24-26-18-8-4-10-20(23(18)27-24)30-15-13-28(2)14-16-30/h5,7-9,11,13,20,22H,4,6,10,12,14-17H2,1-3H3,(H,27,28);3*4,6-8,10,12,19,21H,5,9,11,13-16H2,1-3H3,(H,26,27)/t20-,22+;3*19-,21+/m0000/s1/i;3D3;2D3;1D3
InChIKeyJBAHZLYJRMUZQL-CHYCMPRJSA-N
XLogP15.92
TPSA205.16 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.33
LogP ≤ 515.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole (CID 163669173) is 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole is CCc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C.[2H]C([2H])([2H])N1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5C)N4C)nc23)CC1.[2H]C([2H])([2H])N1[C@@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)CCC[C@H]1c1ncccc1C.[2H]C([2H])([2H])c1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C.
What is the InChIKey of 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole?
The InChIKey is JBAHZLYJRMUZQL-CHYCMPRJSA-N. The full InChI is InChI=1S/C25H34N6.3C24H32N6/c1-4-18-8-7-13-26-23(18)20-10-6-12-22(30(20)3)25-27-19-9-5-11-21(24(19)28-25)31-16-14-29(2)15-17-31;3*1-17-7-6-12-25-22(17)19-9-5-11-21(29(19)3)24-26-18-8-4-10-20(23(18)27-24)30-15-13-28(2)14-16-30/h5,7-9,11,13,20,22H,4,6,10,12,14-17H2,1-3H3,(H,27,28);3*4,6-8,10,12,19,21H,5,9,11,13-16H2,1-3H3,(H,26,27)/t20-,22+;3*19-,21+/m0000/s1/i;3D3;2D3;1D3.
What are the key properties of 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole?
2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole has a molecular weight of 1641.33 g/mol, XLogP of 15.92, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 163669173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).