7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine

C26H30N6O — CID 44539196

IUPAC7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
SMILESCN(C)CC1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C26H30N6O/c1-31(2)16-18-8-10-20(11-9-18)26-30-23(24-25(27)28-17-29-32(24)26)19-12-14-22(15-13-19)33-21-6-4-3-5-7-21/h3-7,12-15,17-18,20H,8-11,16H2,1-2H3,(H2,27,28,29)
InChIKeyJFTJYMZQNILHLF-UHFFFAOYSA-N
MW442.57 g/mol
LogP5.00
Rot. Bonds6

About 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine

7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine (PubChem CID 44539196) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
PubChem CID44539196
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
SMILESCN(C)CC1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C26H30N6O/c1-31(2)16-18-8-10-20(11-9-18)26-30-23(24-25(27)28-17-29-32(24)26)19-12-14-22(15-13-19)33-21-6-4-3-5-7-21/h3-7,12-15,17-18,20H,8-11,16H2,1-2H3,(H2,27,28,29)
InChIKeyJFTJYMZQNILHLF-UHFFFAOYSA-N
XLogP5.00
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine (CID 44539196) is 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine is CN(C)CC1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)CC1.
What is the InChIKey of 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine?
The InChIKey is JFTJYMZQNILHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-31(2)16-18-8-10-20(11-9-18)26-30-23(24-25(27)28-17-29-32(24)26)19-12-14-22(15-13-19)33-21-6-4-3-5-7-21/h3-7,12-15,17-18,20H,8-11,16H2,1-2H3,(H2,27,28,29).
What are the key properties of 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine?
7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine has a molecular weight of 442.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(dimethylamino)methyl]cyclohexyl]-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 44539196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).