6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole

C27H31N7O — CID 162057713

IUPAC6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole
SMILESc1cc(CN2CCNCC2)cc(Cc2nc3ccc(-c4cc(OCC5CCC5)ncn4)cc3[nH]2)n1
InChIInChI=1S/C27H31N7O/c1-2-19(3-1)17-35-27-15-24(30-18-31-27)21-4-5-23-25(13-21)33-26(32-23)14-22-12-20(6-7-29-22)16-34-10-8-28-9-11-34/h4-7,12-13,15,18-19,28H,1-3,8-11,14,16-17H2,(H,32,33)
InChIKeyYZKFLRIAWUWDFU-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.59
Rot. Bonds8

About 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole

6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole (PubChem CID 162057713) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole
PubChem CID162057713
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole
SMILESc1cc(CN2CCNCC2)cc(Cc2nc3ccc(-c4cc(OCC5CCC5)ncn4)cc3[nH]2)n1
InChIInChI=1S/C27H31N7O/c1-2-19(3-1)17-35-27-15-24(30-18-31-27)21-4-5-23-25(13-21)33-26(32-23)14-22-12-20(6-7-29-22)16-34-10-8-28-9-11-34/h4-7,12-13,15,18-19,28H,1-3,8-11,14,16-17H2,(H,32,33)
InChIKeyYZKFLRIAWUWDFU-UHFFFAOYSA-N
XLogP3.59
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
CID 137479190
6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole
CID 158385556
cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 161474026
[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 161254189
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
cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 160794835
6-(6-ethylpyrimidin-4-yl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245958
6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245837
cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 158402087
4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one
CID 158963813
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
6-[1-(cyclobutylmethyl)pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245819

Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole?
The IUPAC name of 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole (CID 162057713) is 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole.
What is the SMILES notation for 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole?
The canonical SMILES for 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole is c1cc(CN2CCNCC2)cc(Cc2nc3ccc(-c4cc(OCC5CCC5)ncn4)cc3[nH]2)n1.
What is the InChIKey of 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole?
The InChIKey is YZKFLRIAWUWDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-2-19(3-1)17-35-27-15-24(30-18-31-27)21-4-5-23-25(13-21)33-26(32-23)14-22-12-20(6-7-29-22)16-34-10-8-28-9-11-34/h4-7,12-13,15,18-19,28H,1-3,8-11,14,16-17H2,(H,32,33).
What are the key properties of 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole?
6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole has a molecular weight of 469.59 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole is sourced from PubChem (CID 162057713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).