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

C27H31N7O — CID 158385556

IUPAC6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole
SMILESc1cc(CN2CCNCC2)cc(Cc2nc3ccc(-c4cc(C5CCOCC5)ncn4)cc3[nH]2)n1
InChIInChI=1S/C27H31N7O/c1-2-23-26(14-21(1)25-16-24(30-18-31-25)20-4-11-35-12-5-20)33-27(32-23)15-22-13-19(3-6-29-22)17-34-9-7-28-8-10-34/h1-3,6,13-14,16,18,20,28H,4-5,7-12,15,17H2,(H,32,33)
InChIKeyGWICDHSININIOB-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.30
Rot. Bonds6

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

6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole (PubChem CID 158385556) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole
PubChem CID158385556
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole
SMILESc1cc(CN2CCNCC2)cc(Cc2nc3ccc(-c4cc(C5CCOCC5)ncn4)cc3[nH]2)n1
InChIInChI=1S/C27H31N7O/c1-2-23-26(14-21(1)25-16-24(30-18-31-25)20-4-11-35-12-5-20)33-27(32-23)15-22-13-19(3-6-29-22)17-34-9-7-28-8-10-34/h1-3,6,13-14,16,18,20,28H,4-5,7-12,15,17H2,(H,32,33)
InChIKeyGWICDHSININIOB-UHFFFAOYSA-N
XLogP3.30
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole?
The IUPAC name of 6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole (CID 158385556) is 6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole.
What is the SMILES notation for 6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole?
The canonical SMILES for 6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole is c1cc(CN2CCNCC2)cc(Cc2nc3ccc(-c4cc(C5CCOCC5)ncn4)cc3[nH]2)n1.
What is the InChIKey of 6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole?
The InChIKey is GWICDHSININIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-2-23-26(14-21(1)25-16-24(30-18-31-25)20-4-11-35-12-5-20)33-27(32-23)15-22-13-19(3-6-29-22)17-34-9-7-28-8-10-34/h1-3,6,13-14,16,18,20,28H,4-5,7-12,15,17H2,(H,32,33).
What are the key properties of 6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole?
6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole has a molecular weight of 469.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(oxan-4-yl)pyrimidin-4-yl]-2-[[4-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]-1H-benzimidazole is sourced from PubChem (CID 158385556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).