5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine

C28H32FN7O — CID 156857441

IUPAC5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine
SMILESC[C@H]1CN(C2CCC(c3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnn34)CC2)CCN1
InChIInChI=1S/C28H32FN7O/c1-18-16-35(14-13-31-18)20-9-7-19(8-10-20)28-34-25(26-27(30)32-17-33-36(26)28)23-12-11-22(15-24(23)29)37-21-5-3-2-4-6-21/h2-6,11-12,15,17-20,31H,7-10,13-14,16H2,1H3,(H2,30,32,33)/t18-,19?,20?/m0/s1
InChIKeyCKNARAUUCSERNG-HDYDNRTBSA-N
MW501.61 g/mol
LogP4.62
Rot. Bonds5

About 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine

5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine (PubChem CID 156857441) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine
PubChem CID156857441
Molecular FormulaC28H32FN7O
Molecular Weight501.61 g/mol
Exact Mass501.27
IUPAC Name5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine
SMILESC[C@H]1CN(C2CCC(c3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnn34)CC2)CCN1
InChIInChI=1S/C28H32FN7O/c1-18-16-35(14-13-31-18)20-9-7-19(8-10-20)28-34-25(26-27(30)32-17-33-36(26)28)23-12-11-22(15-24(23)29)37-21-5-3-2-4-6-21/h2-6,11-12,15,17-20,31H,7-10,13-14,16H2,1H3,(H2,30,32,33)/t18-,19?,20?/m0/s1
InChIKeyCKNARAUUCSERNG-HDYDNRTBSA-N
XLogP4.62
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine (CID 156857441) is 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine is C[C@H]1CN(C2CCC(c3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnn34)CC2)CCN1.
What is the InChIKey of 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine?
The InChIKey is CKNARAUUCSERNG-HDYDNRTBSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-18-16-35(14-13-31-18)20-9-7-19(8-10-20)28-34-25(26-27(30)32-17-33-36(26)28)23-12-11-22(15-24(23)29)37-21-5-3-2-4-6-21/h2-6,11-12,15,17-20,31H,7-10,13-14,16H2,1H3,(H2,30,32,33)/t18-,19?,20?/m0/s1.
What are the key properties of 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine?
5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine has a molecular weight of 501.61 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-phenoxyphenyl)-7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 156857441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).