2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol

C29H36FN7O2 — CID 156857285

About 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol

2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol (PubChem CID 156857285) has the molecular formula C29H36FN7O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol
• PubChem CID: 156857285
• Molecular Formula: C29H36FN7O2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.29
• IUPAC Name: 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol
• SMILES: [H]/N=C(\c1ccc(Oc2ccccc2)cc1F)c1c(N)ncnc1NC1CCC(N2CCN(CCO)CC2)CC1
• InChI: InChI=1S/C29H36FN7O2/c30-25-18-23(39-22-4-2-1-3-5-22)10-11-24(25)27(31)26-28(32)33-19-34-29(26)35-20-6-8-21(9-7-20)37-14-12-36(13-15-37)16-17-38/h1-5,10-11,18-21,31,38H,6-9,12-17H2,(H3,32,33,34,35)/b31-27+
• InChIKey: FCCWZFIUYNRHPM-TVKQRKNISA-N
• XLogP: 3.74
• TPSA: 123.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol (CID 156857285) is 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol is [H]/N=C(\c1ccc(Oc2ccccc2)cc1F)c1c(N)ncnc1NC1CCC(N2CCN(CCO)CC2)CC1.

What is the InChIKey of 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol?

The InChIKey is FCCWZFIUYNRHPM-TVKQRKNISA-N. The full InChI is InChI=1S/C29H36FN7O2/c30-25-18-23(39-22-4-2-1-3-5-22)10-11-24(25)27(31)26-28(32)33-19-34-29(26)35-20-6-8-21(9-7-20)37-14-12-36(13-15-37)16-17-38/h1-5,10-11,18-21,31,38H,6-9,12-17H2,(H3,32,33,34,35)/b31-27+.

What are the key properties of 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol?

2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol has a molecular weight of 533.65 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 156857285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).