methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

C25H25N5O3 — CID 44539194

IUPACmethyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C25H25N5O3/c1-32-25(31)18-9-7-17(8-10-18)24-29-21(22-23(26)27-15-28-30(22)24)16-11-13-20(14-12-16)33-19-5-3-2-4-6-19/h2-6,11-15,17-18H,7-10H2,1H3,(H2,26,27,28)
InChIKeyZFOJEPQFYUHTKA-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.61
Rot. Bonds5

About methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 44539194) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
PubChem CID44539194
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Namemethyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C25H25N5O3/c1-32-25(31)18-9-7-17(8-10-18)24-29-21(22-23(26)27-15-28-30(22)24)16-11-13-20(14-12-16)33-19-5-3-2-4-6-19/h2-6,11-15,17-18H,7-10H2,1H3,(H2,26,27,28)
InChIKeyZFOJEPQFYUHTKA-UHFFFAOYSA-N
XLogP4.61
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 44539194) is methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)CC1.
What is the InChIKey of methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The InChIKey is ZFOJEPQFYUHTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-32-25(31)18-9-7-17(8-10-18)24-29-21(22-23(26)27-15-28-30(22)24)16-11-13-20(14-12-16)33-19-5-3-2-4-6-19/h2-6,11-15,17-18H,7-10H2,1H3,(H2,26,27,28).
What are the key properties of methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 44539194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).