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

C28H40N6O — CID 126569578

IUPAC4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(CNC4CCCCC4)cc3)nc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H40N6O/c1-2-3-17-29-28-31-19-25-26(32-27(34(25)33-28)22-13-15-24(35)16-14-22)21-11-9-20(10-12-21)18-30-23-7-5-4-6-8-23/h9-12,19,22-24,30,35H,2-8,13-18H2,1H3,(H,29,33)
InChIKeyLBFOYYYOENDKSM-UHFFFAOYSA-N
MW476.67 g/mol
LogP5.44
Rot. Bonds9

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

4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 126569578) has the molecular formula C28H40N6O and a molecular weight of 476.67 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID126569578
Molecular FormulaC28H40N6O
Molecular Weight476.67 g/mol
Exact Mass476.33
IUPAC Name4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(CNC4CCCCC4)cc3)nc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H40N6O/c1-2-3-17-29-28-31-19-25-26(32-27(34(25)33-28)22-13-15-24(35)16-14-22)21-11-9-20(10-12-21)18-30-23-7-5-4-6-8-23/h9-12,19,22-24,30,35H,2-8,13-18H2,1H3,(H,29,33)
InChIKeyLBFOYYYOENDKSM-UHFFFAOYSA-N
XLogP5.44
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.44
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-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 126569578) is 4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]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-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(CNC4CCCCC4)cc3)nc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is LBFOYYYOENDKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O/c1-2-3-17-29-28-31-19-25-26(32-27(34(25)33-28)22-13-15-24(35)16-14-22)21-11-9-20(10-12-21)18-30-23-7-5-4-6-8-23/h9-12,19,22-24,30,35H,2-8,13-18H2,1H3,(H,29,33).
What are the key properties of 4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 476.67 g/mol, XLogP of 5.44, 9 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-[(cyclohexylamino)methyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 126569578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).