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

C25H34N6O — CID 145424405

IUPAC(2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol
SMILESCc1ccnc([C@@H]2CC(O)C[C@H](c3nc4c(N5CCN(C)CC5)cccc4[nH]3)N2C)c1C
InChIInChI=1S/C25H34N6O/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/h5-9,18,21-22,32H,10-15H2,1-4H3,(H,27,28)/t18?,21-,22+/m0/s1
InChIKeyOMFXVHBVTLCPMR-LFZQMPOYSA-N
MW434.59 g/mol
LogP3.20
Rot. Bonds3

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

(2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol (PubChem CID 145424405) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is (2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol
PubChem CID145424405
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name(2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol
SMILESCc1ccnc([C@@H]2CC(O)C[C@H](c3nc4c(N5CCN(C)CC5)cccc4[nH]3)N2C)c1C
InChIInChI=1S/C25H34N6O/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/h5-9,18,21-22,32H,10-15H2,1-4H3,(H,27,28)/t18?,21-,22+/m0/s1
InChIKeyOMFXVHBVTLCPMR-LFZQMPOYSA-N
XLogP3.20
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol?
The IUPAC name of (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) is (2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol.
What is the SMILES notation for (2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol?
The canonical SMILES for (2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol is Cc1ccnc([C@@H]2CC(O)C[C@H](c3nc4c(N5CCN(C)CC5)cccc4[nH]3)N2C)c1C.
What is the InChIKey of (2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol?
The InChIKey is OMFXVHBVTLCPMR-LFZQMPOYSA-N. The full InChI is InChI=1S/C25H34N6O/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/h5-9,18,21-22,32H,10-15H2,1-4H3,(H,27,28)/t18?,21-,22+/m0/s1.
What are the key properties of (2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol?
(2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol has a molecular weight of 434.59 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol is sourced from PubChem (CID 145424405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).