2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol

C30H49N7O2 — CID 15604052

About 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol

2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 15604052) has the molecular formula C30H49N7O2 and a molecular weight of 539.77 g/mol. Its IUPAC name is 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
• PubChem CID: 15604052
• Molecular Formula: C30H49N7O2
• Molecular Weight: 539.77 g/mol
• Exact Mass: 539.39
• IUPAC Name: 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
• SMILES: Cc1cc(N2CCN(CCOCCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C30H49N7O2/c1-25-22-29(37-16-14-36(15-17-37)18-20-39-21-19-38)35-30(34-25)33-24-27-10-8-26(9-11-27)23-31-12-5-13-32-28-6-3-2-4-7-28/h8-11,22,28,31-32,38H,2-7,12-21,23-24H2,1H3,(H,33,34,35)
• InChIKey: UXBLTOGJCAKIOW-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 97.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.77
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol?

The IUPAC name of 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol (CID 15604052) is 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol?

The canonical SMILES for 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol is Cc1cc(N2CCN(CCOCCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

What is the InChIKey of 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol?

The InChIKey is UXBLTOGJCAKIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N7O2/c1-25-22-29(37-16-14-36(15-17-37)18-20-39-21-19-38)35-30(34-25)33-24-27-10-8-26(9-11-27)23-31-12-5-13-32-28-6-3-2-4-7-28/h8-11,22,28,31-32,38H,2-7,12-21,23-24H2,1H3,(H,33,34,35).

What are the key properties of 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol?

2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 539.77 g/mol, XLogP of 2.93, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 15604052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).