2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane

C27H40N6O — CID 145424353

IUPAC2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane
SMILESCC.Cc1ccnc(C2CC(O)CC(c3nc4c(N5CCN(C)CC5)cccc4[nH]3)N2C)c1C
InChIInChI=1S/C25H34N6O.C2H6/c1-16-8-9-26-23(17(16)2)21-14-18(32)15-22(30(21)4)25-27-19-6-5-7-20(24(19)28-25)31-12-10-29(3)11-13-31;1-2/h5-9,18,21-22,32H,10-15H2,1-4H3,(H,27,28);1-2H3
InChIKeyZUAVWAPFQGJOFO-UHFFFAOYSA-N
MW464.66 g/mol
LogP4.22
Rot. Bonds3

About 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane

2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane (PubChem CID 145424353) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane
PubChem CID145424353
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane
SMILESCC.Cc1ccnc(C2CC(O)CC(c3nc4c(N5CCN(C)CC5)cccc4[nH]3)N2C)c1C
InChIInChI=1S/C25H34N6O.C2H6/c1-16-8-9-26-23(17(16)2)21-14-18(32)15-22(30(21)4)25-27-19-6-5-7-20(24(19)28-25)31-12-10-29(3)11-13-31;1-2/h5-9,18,21-22,32H,10-15H2,1-4H3,(H,27,28);1-2H3
InChIKeyZUAVWAPFQGJOFO-UHFFFAOYSA-N
XLogP4.22
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol
CID 145424405
2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 154620183
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
CID 145424263
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
4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
CID 145424480
(2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine
CID 166858901
2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 145424849
N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545594
N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
CID 11560480
8-(4-methylpiperazin-1-yl)quinoline
CID 20701166
2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 145424245
(4aR,10bR)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68944303

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane?
The IUPAC name of 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane (CID 145424353) is 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane.
What is the SMILES notation for 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane?
The canonical SMILES for 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane is CC.Cc1ccnc(C2CC(O)CC(c3nc4c(N5CCN(C)CC5)cccc4[nH]3)N2C)c1C.
What is the InChIKey of 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane?
The InChIKey is ZUAVWAPFQGJOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O.C2H6/c1-16-8-9-26-23(17(16)2)21-14-18(32)15-22(30(21)4)25-27-19-6-5-7-20(24(19)28-25)31-12-10-29(3)11-13-31;1-2/h5-9,18,21-22,32H,10-15H2,1-4H3,(H,27,28);1-2H3.
What are the key properties of 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane?
2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane has a molecular weight of 464.66 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol;ethane is sourced from PubChem (CID 145424353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).