3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile

C20H16N6 — CID 58869930

IUPAC3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile
SMILESC[C@@H](Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1
InChIInChI=1S/C20H16N6/c1-14(16-5-3-2-4-6-16)24-19-11-22-12-20(25-19)26-13-23-17-8-7-15(10-21)9-18(17)26/h2-9,11-14H,1H3,(H,24,25)/t14-/m1/s1
InChIKeyVWFALESWXQGSDK-CQSZACIVSA-N
MW340.39 g/mol
LogP3.86
Rot. Bonds4

About 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile

3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 58869930) has the molecular formula C20H16N6 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile
PubChem CID58869930
Molecular FormulaC20H16N6
Molecular Weight340.39 g/mol
Exact Mass340.14
IUPAC Name3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile
SMILESC[C@@H](Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1
InChIInChI=1S/C20H16N6/c1-14(16-5-3-2-4-6-16)24-19-11-22-12-20(25-19)26-13-23-17-8-7-15(10-21)9-18(17)26/h2-9,11-14H,1H3,(H,24,25)/t14-/m1/s1
InChIKeyVWFALESWXQGSDK-CQSZACIVSA-N
XLogP3.86
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile (CID 58869930) is 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile is C[C@@H](Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1.
What is the InChIKey of 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is VWFALESWXQGSDK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H16N6/c1-14(16-5-3-2-4-6-16)24-19-11-22-12-20(25-19)26-13-23-17-8-7-15(10-21)9-18(17)26/h2-9,11-14H,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile?
3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 340.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 58869930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).