4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C25H33FN6O2 — CID 126569556

IUPAC4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(N4CCOCC4)c(F)c3)nc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H33FN6O2/c1-2-3-10-27-25-28-16-22-23(29-24(32(22)30-25)17-4-7-19(33)8-5-17)18-6-9-21(20(26)15-18)31-11-13-34-14-12-31/h6,9,15-17,19,33H,2-5,7-8,10-14H2,1H3,(H,27,30)
InChIKeyHHDZKPNYDOJMBN-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.00
Rot. Bonds7

About 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 126569556) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID126569556
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC Name4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(N4CCOCC4)c(F)c3)nc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H33FN6O2/c1-2-3-10-27-25-28-16-22-23(29-24(32(22)30-25)17-4-7-19(33)8-5-17)18-6-9-21(20(26)15-18)31-11-13-34-14-12-31/h6,9,15-17,19,33H,2-5,7-8,10-14H2,1H3,(H,27,30)
InChIKeyHHDZKPNYDOJMBN-UHFFFAOYSA-N
XLogP4.00
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 57402768
CID 57402768
CID 44589696
CID 44589696
CID 134146922
CID 134146922
CID 71007225
CID 71007225
CID 71007291
CID 71007291
CID 71465231
CID 71465231
CID 126484184
CID 126484184
CID 73055055
CID 73055055
CID 122184953
CID 122184953
CID 134806032
CID 134806032
CID 145993338
CID 145993338
CID 155563194
CID 155563194

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 126569556) is 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(N4CCOCC4)c(F)c3)nc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is HHDZKPNYDOJMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-2-3-10-27-25-28-16-22-23(29-24(32(22)30-25)17-4-7-19(33)8-5-17)18-6-9-21(20(26)15-18)31-11-13-34-14-12-31/h6,9,15-17,19,33H,2-5,7-8,10-14H2,1H3,(H,27,30).
What are the key properties of 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 468.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 126569556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).