cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone

C28H31N7O2 — CID 161474026

IUPACcyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCCOc1cc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C28H31N7O2/c1-2-37-27-16-24(30-18-31-27)21-5-6-23-25(14-21)33-26(32-23)15-22-13-19(7-8-29-22)17-34-9-11-35(12-10-34)28(36)20-3-4-20/h5-8,13-14,16,18,20H,2-4,9-12,15,17H2,1H3,(H,32,33)
InChIKeyWDLZHYBPQHRXQO-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.46
Rot. Bonds8

About cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone

cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 161474026) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID161474026
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Namecyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCCOc1cc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C28H31N7O2/c1-2-37-27-16-24(30-18-31-27)21-5-6-23-25(14-21)33-26(32-23)15-22-13-19(7-8-29-22)17-34-9-11-35(12-10-34)28(36)20-3-4-20/h5-8,13-14,16,18,20H,2-4,9-12,15,17H2,1H3,(H,32,33)
InChIKeyWDLZHYBPQHRXQO-UHFFFAOYSA-N
XLogP3.46
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 161254189
4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one
CID 158963813
cyclopropyl-[4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 157333669
cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 158402087
cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 160794835
3,3,3-trifluoro-1-[4-[[2-[[6-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 161046713
6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole
CID 162057713
cyclobutyl-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 162180176
cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245394
cyclopropyl-[4-[[2-[[6-(6-propan-2-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245500
cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
CID 158067078
cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245236

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 161474026) is cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone is CCOc1cc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1.
What is the InChIKey of cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is WDLZHYBPQHRXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-2-37-27-16-24(30-18-31-27)21-5-6-23-25(14-21)33-26(32-23)15-22-13-19(7-8-29-22)17-34-9-11-35(12-10-34)28(36)20-3-4-20/h5-8,13-14,16,18,20H,2-4,9-12,15,17H2,1H3,(H,32,33).
What are the key properties of cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 497.60 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 161474026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).