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

C29H36FN7O — CID 166755595

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

5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine (PubChem CID 166755595) has the molecular formula C29H36FN7O and a molecular weight of 517.65 g/mol. Its IUPAC name is 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine
• PubChem CID: 166755595
• Molecular Formula: C29H36FN7O
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.30
• IUPAC Name: 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine
• SMILES: CC1C(F)=C(c2nc(C3CCC(N4CCN(C)CC4)CC3)n3ncnc(N)c23)C=CC1Oc1ccccc1
• InChI: InChI=1S/C29H36FN7O/c1-19-24(38-22-6-4-3-5-7-22)13-12-23(25(19)30)26-27-28(31)32-18-33-37(27)29(34-26)20-8-10-21(11-9-20)36-16-14-35(2)15-17-36/h3-7,12-13,18-21,24H,8-11,14-17H2,1-2H3,(H2,31,32,33)
• InChIKey: BNEAGNAQAJMKTD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 84.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine (CID 166755595) is 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine is CC1C(F)=C(c2nc(C3CCC(N4CCN(C)CC4)CC3)n3ncnc(N)c23)C=CC1Oc1ccccc1.

What is the InChIKey of 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine?

The InChIKey is BNEAGNAQAJMKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O/c1-19-24(38-22-6-4-3-5-7-22)13-12-23(25(19)30)26-27-28(31)32-18-33-37(27)29(34-26)20-8-10-21(11-9-20)36-16-14-35(2)15-17-36/h3-7,12-13,18-21,24H,8-11,14-17H2,1-2H3,(H2,31,32,33).

What are the key properties of 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine?

5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine has a molecular weight of 517.65 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 166755595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).