2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole

C27H22N14 — CID 141055185

IUPAC2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole
SMILESc1cnc(C2(c3cnccn3)C(c3nc4ccccc4[nH]3)N(c3ncc[nH]3)N(c3ccc[nH]3)N2c2ccn[nH]2)nc1
InChIInChI=1S/C27H22N14/c1-2-6-19-18(5-1)36-24(37-19)23-27(20-17-28-13-14-29-20,25-31-10-4-11-32-25)40(22-8-12-35-38-22)41(21-7-3-9-30-21)39(23)26-33-15-16-34-26/h1-17,23,30H,(H,33,34)(H,35,38)(H,36,37)
InChIKeyWURCTOKHVUCYOT-UHFFFAOYSA-N
MW542.57 g/mol
LogP3.27
Rot. Bonds6

About 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole

2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole (PubChem CID 141055185) has the molecular formula C27H22N14 and a molecular weight of 542.57 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole
PubChem CID141055185
Molecular FormulaC27H22N14
Molecular Weight542.57 g/mol
Exact Mass542.22
IUPAC Name2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole
SMILESc1cnc(C2(c3cnccn3)C(c3nc4ccccc4[nH]3)N(c3ncc[nH]3)N(c3ccc[nH]3)N2c2ccn[nH]2)nc1
InChIInChI=1S/C27H22N14/c1-2-6-19-18(5-1)36-24(37-19)23-27(20-17-28-13-14-29-20,25-31-10-4-11-32-25)40(22-8-12-35-38-22)41(21-7-3-9-30-21)39(23)26-33-15-16-34-26/h1-17,23,30H,(H,33,34)(H,35,38)(H,36,37)
InChIKeyWURCTOKHVUCYOT-UHFFFAOYSA-N
XLogP3.27
TPSA163.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole (CID 141055185) is 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole is c1cnc(C2(c3cnccn3)C(c3nc4ccccc4[nH]3)N(c3ncc[nH]3)N(c3ccc[nH]3)N2c2ccn[nH]2)nc1.
What is the InChIKey of 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole?
The InChIKey is WURCTOKHVUCYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N14/c1-2-6-19-18(5-1)36-24(37-19)23-27(20-17-28-13-14-29-20,25-31-10-4-11-32-25)40(22-8-12-35-38-22)41(21-7-3-9-30-21)39(23)26-33-15-16-34-26/h1-17,23,30H,(H,33,34)(H,35,38)(H,36,37).
What are the key properties of 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole?
2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole has a molecular weight of 542.57 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 141055185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).