[4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone

C25H21N5O2 — CID 89097468

IUPAC[4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone
SMILESC=C/C=C\C(=C(\C)N)c1nccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H21N5O2/c1-3-4-7-19(16(2)26)22-25(28-15-14-27-22)32-18-12-10-17(11-13-18)23(31)24-29-20-8-5-6-9-21(20)30-24/h3-15H,1,26H2,2H3,(H,29,30)/b7-4-,19-16+
InChIKeyJKQMYVURTDHCAL-OGFSNLOFSA-N
MW423.48 g/mol
LogP4.81
Rot. Bonds7

About [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone

[4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone (PubChem CID 89097468) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone
PubChem CID89097468
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name[4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone
SMILESC=C/C=C\C(=C(\C)N)c1nccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H21N5O2/c1-3-4-7-19(16(2)26)22-25(28-15-14-27-22)32-18-12-10-17(11-13-18)23(31)24-29-20-8-5-6-9-21(20)30-24/h3-15H,1,26H2,2H3,(H,29,30)/b7-4-,19-16+
InChIKeyJKQMYVURTDHCAL-OGFSNLOFSA-N
XLogP4.81
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone?
The IUPAC name of [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone (CID 89097468) is [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone is C=C/C=C\C(=C(\C)N)c1nccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone?
The InChIKey is JKQMYVURTDHCAL-OGFSNLOFSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-3-4-7-19(16(2)26)22-25(28-15-14-27-22)32-18-12-10-17(11-13-18)23(31)24-29-20-8-5-6-9-21(20)30-24/h3-15H,1,26H2,2H3,(H,29,30)/b7-4-,19-16+.
What are the key properties of [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone?
[4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone has a molecular weight of 423.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2E,4Z)-2-aminohepta-2,4,6-trien-3-yl]pyrazin-2-yl]oxyphenyl]-(1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 89097468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).