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

C27H31N7O3 — CID 129245589

IUPAC2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C(C)(C)O)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C27H31N7O3/c1-27(2,36)25(35)34-12-10-33(11-13-34)17-18-6-9-29-24(14-18)32-26-30-21-5-4-19(15-22(21)31-26)20-7-8-28-16-23(20)37-3/h4-9,14-16,36H,10-13,17H2,1-3H3,(H2,29,30,31,32)
InChIKeyKPUIOLWZJJSWMB-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.19
Rot. Bonds7

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

2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 129245589) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID129245589
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C(C)(C)O)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C27H31N7O3/c1-27(2,36)25(35)34-12-10-33(11-13-34)17-18-6-9-29-24(14-18)32-26-30-21-5-4-19(15-22(21)31-26)20-7-8-28-16-23(20)37-3/h4-9,14-16,36H,10-13,17H2,1-3H3,(H2,29,30,31,32)
InChIKeyKPUIOLWZJJSWMB-UHFFFAOYSA-N
XLogP3.19
TPSA119.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 129245589) is 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one is COc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C(C)(C)O)CC4)ccn3)[nH]c2c1.
What is the InChIKey of 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is KPUIOLWZJJSWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-27(2,36)25(35)34-12-10-33(11-13-34)17-18-6-9-29-24(14-18)32-26-30-21-5-4-19(15-22(21)31-26)20-7-8-28-16-23(20)37-3/h4-9,14-16,36H,10-13,17H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 501.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 129245589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).