3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol

C22H21N5O2 — CID 44539290

IUPAC3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)C1
InChIInChI=1S/C22H21N5O2/c1-22(28)11-15(12-22)21-26-18(19-20(23)24-13-25-27(19)21)14-7-9-17(10-8-14)29-16-5-3-2-4-6-16/h2-10,13,15,28H,11-12H2,1H3,(H2,23,24,25)
InChIKeyKKVGTAMZWXPXCJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.79
Rot. Bonds4

About 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol

3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol (PubChem CID 44539290) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
PubChem CID44539290
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)C1
InChIInChI=1S/C22H21N5O2/c1-22(28)11-15(12-22)21-26-18(19-20(23)24-13-25-27(19)21)14-7-9-17(10-8-14)29-16-5-3-2-4-6-16/h2-10,13,15,28H,11-12H2,1H3,(H2,23,24,25)
InChIKeyKKVGTAMZWXPXCJ-UHFFFAOYSA-N
XLogP3.79
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol (CID 44539290) is 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)C1.
What is the InChIKey of 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol?
The InChIKey is KKVGTAMZWXPXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-22(28)11-15(12-22)21-26-18(19-20(23)24-13-25-27(19)21)14-7-9-17(10-8-14)29-16-5-3-2-4-6-16/h2-10,13,15,28H,11-12H2,1H3,(H2,23,24,25).
What are the key properties of 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol?
3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol has a molecular weight of 387.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 44539290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).