4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol

C26H30N4O — CID 146324462

IUPAC4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol
SMILESCC#Cc1cncc(-c2ccc(CC)c(C3(C4CCC(O)CC4)N=C(C)C(N)=N3)c2)c1
InChIInChI=1S/C26H30N4O/c1-4-6-18-13-21(16-28-15-18)20-8-7-19(5-2)24(14-20)26(29-17(3)25(27)30-26)22-9-11-23(31)12-10-22/h7-8,13-16,22-23,31H,5,9-12H2,1-3H3,(H2,27,30)
InChIKeyOQKJZPNPFDOHLZ-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.22
Rot. Bonds4

About 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol

4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol (PubChem CID 146324462) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol
PubChem CID146324462
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol
SMILESCC#Cc1cncc(-c2ccc(CC)c(C3(C4CCC(O)CC4)N=C(C)C(N)=N3)c2)c1
InChIInChI=1S/C26H30N4O/c1-4-6-18-13-21(16-28-15-18)20-8-7-19(5-2)24(14-20)26(29-17(3)25(27)30-26)22-9-11-23(31)12-10-22/h7-8,13-16,22-23,31H,5,9-12H2,1-3H3,(H2,27,30)
InChIKeyOQKJZPNPFDOHLZ-UHFFFAOYSA-N
XLogP4.22
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol (CID 146324462) is 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol is CC#Cc1cncc(-c2ccc(CC)c(C3(C4CCC(O)CC4)N=C(C)C(N)=N3)c2)c1.
What is the InChIKey of 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol?
The InChIKey is OQKJZPNPFDOHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-4-6-18-13-21(16-28-15-18)20-8-7-19(5-2)24(14-20)26(29-17(3)25(27)30-26)22-9-11-23(31)12-10-22/h7-8,13-16,22-23,31H,5,9-12H2,1-3H3,(H2,27,30).
What are the key properties of 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol?
4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol has a molecular weight of 414.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 146324462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).