2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile

C26H26N6 — CID 164615920

IUPAC2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(C)cc(-c2cncc(-c3nc4ccc(C#N)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C26H26N6/c1-16-9-17(2)11-19(10-16)21-14-29-15-22(25(21)32-7-5-20(28)6-8-32)26-30-23-4-3-18(13-27)12-24(23)31-26/h3-4,9-12,14-15,20H,5-8,28H2,1-2H3,(H,30,31)
InChIKeyWPSXCBVWJHNRDN-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.71
Rot. Bonds3

About 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile

2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 164615920) has the molecular formula C26H26N6 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
PubChem CID164615920
Molecular FormulaC26H26N6
Molecular Weight422.54 g/mol
Exact Mass422.22
IUPAC Name2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(C)cc(-c2cncc(-c3nc4ccc(C#N)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C26H26N6/c1-16-9-17(2)11-19(10-16)21-14-29-15-22(25(21)32-7-5-20(28)6-8-32)26-30-23-4-3-18(13-27)12-24(23)31-26/h3-4,9-12,14-15,20H,5-8,28H2,1-2H3,(H,30,31)
InChIKeyWPSXCBVWJHNRDN-UHFFFAOYSA-N
XLogP4.71
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile (CID 164615920) is 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile is Cc1cc(C)cc(-c2cncc(-c3nc4ccc(C#N)cc4[nH]3)c2N2CCC(N)CC2)c1.
What is the InChIKey of 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is WPSXCBVWJHNRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6/c1-16-9-17(2)11-19(10-16)21-14-29-15-22(25(21)32-7-5-20(28)6-8-32)26-30-23-4-3-18(13-27)12-24(23)31-26/h3-4,9-12,14-15,20H,5-8,28H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile?
2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 422.54 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 164615920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).