4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C23H32N6O — CID 126569552

IUPAC4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(CNC)cc3)nc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C23H32N6O/c1-3-4-13-25-23-26-15-20-21(17-7-5-16(6-8-17)14-24-2)27-22(29(20)28-23)18-9-11-19(30)12-10-18/h5-8,15,18-19,24,30H,3-4,9-14H2,1-2H3,(H,25,28)
InChIKeyMLHFPKURZKADEF-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.74
Rot. Bonds8

About 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 126569552) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID126569552
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(CNC)cc3)nc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C23H32N6O/c1-3-4-13-25-23-26-15-20-21(17-7-5-16(6-8-17)14-24-2)27-22(29(20)28-23)18-9-11-19(30)12-10-18/h5-8,15,18-19,24,30H,3-4,9-14H2,1-2H3,(H,25,28)
InChIKeyMLHFPKURZKADEF-UHFFFAOYSA-N
XLogP3.74
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 126569552) is 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(CNC)cc3)nc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is MLHFPKURZKADEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-3-4-13-25-23-26-15-20-21(17-7-5-16(6-8-17)14-24-2)27-22(29(20)28-23)18-9-11-19(30)12-10-18/h5-8,15,18-19,24,30H,3-4,9-14H2,1-2H3,(H,25,28).
What are the key properties of 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 408.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-(methylaminomethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 126569552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).