[2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol

C26H26N6O2 — CID 144744137

IUPAC[2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol
SMILESC/C=C(/C/C(C)=N\O)c1cc(C(O)(c2ccccn2)c2cnccn2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C26H26N6O2/c1-3-17(12-16(2)32-34)19-13-20(24-21(14-19)30-25(31-24)18-7-8-18)26(33,22-6-4-5-9-28-22)23-15-27-10-11-29-23/h3-6,9-11,13-15,18,33-34H,7-8,12H2,1-2H3,(H,30,31)/b17-3-,32-16-
InChIKeyPUXGJEYDEIVQFP-DASMWFTCSA-N
MW454.53 g/mol
LogP4.55
Rot. Bonds7

About [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol

[2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol (PubChem CID 144744137) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol.

Molecular Properties

Compound Name[2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol
PubChem CID144744137
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name[2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol
SMILESC/C=C(/C/C(C)=N\O)c1cc(C(O)(c2ccccn2)c2cnccn2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C26H26N6O2/c1-3-17(12-16(2)32-34)19-13-20(24-21(14-19)30-25(31-24)18-7-8-18)26(33,22-6-4-5-9-28-22)23-15-27-10-11-29-23/h3-6,9-11,13-15,18,33-34H,7-8,12H2,1-2H3,(H,30,31)/b17-3-,32-16-
InChIKeyPUXGJEYDEIVQFP-DASMWFTCSA-N
XLogP4.55
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol?
The IUPAC name of [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol (CID 144744137) is [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol.
What is the SMILES notation for [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol?
The canonical SMILES for [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol is C/C=C(/C/C(C)=N\O)c1cc(C(O)(c2ccccn2)c2cnccn2)c2nc(C3CC3)[nH]c2c1.
What is the InChIKey of [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol?
The InChIKey is PUXGJEYDEIVQFP-DASMWFTCSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-3-17(12-16(2)32-34)19-13-20(24-21(14-19)30-25(31-24)18-7-8-18)26(33,22-6-4-5-9-28-22)23-15-27-10-11-29-23/h3-6,9-11,13-15,18,33-34H,7-8,12H2,1-2H3,(H,30,31)/b17-3-,32-16-.
What are the key properties of [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol?
[2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol has a molecular weight of 454.53 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-[(Z,5Z)-5-hydroxyiminohex-2-en-3-yl]-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol is sourced from PubChem (CID 144744137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).