1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C28H33N7O2 — CID 129245744

IUPAC1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C(C)(C)C)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C28H33N7O2/c1-28(2,3)26(36)35-13-11-34(12-14-35)18-19-7-10-30-25(15-19)33-27-31-22-6-5-20(16-23(22)32-27)21-8-9-29-17-24(21)37-4/h5-10,15-17H,11-14,18H2,1-4H3,(H2,30,31,32,33)
InChIKeyYGPUCVYNPJWAAF-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.46
Rot. Bonds6

About 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 129245744) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID129245744
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C(C)(C)C)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C28H33N7O2/c1-28(2,3)26(36)35-13-11-34(12-14-35)18-19-7-10-30-25(15-19)33-27-31-22-6-5-20(16-23(22)32-27)21-8-9-29-17-24(21)37-4/h5-10,15-17H,11-14,18H2,1-4H3,(H2,30,31,32,33)
InChIKeyYGPUCVYNPJWAAF-UHFFFAOYSA-N
XLogP4.46
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 129245744) is 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C(C)(C)C)CC4)ccn3)[nH]c2c1.
What is the InChIKey of 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YGPUCVYNPJWAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-28(2,3)26(36)35-13-11-34(12-14-35)18-19-7-10-30-25(15-19)33-27-31-22-6-5-20(16-23(22)32-27)21-8-9-29-17-24(21)37-4/h5-10,15-17H,11-14,18H2,1-4H3,(H2,30,31,32,33).
What are the key properties of 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 499.62 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 129245744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).