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

C32H53N9O — CID 15602980

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

2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 15602980) has the molecular formula C32H53N9O and a molecular weight of 579.84 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
• PubChem CID: 15602980
• Molecular Formula: C32H53N9O
• Molecular Weight: 579.84 g/mol
• Exact Mass: 579.44
• IUPAC Name: 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
• SMILES: CN1CCN(c2cc(N3CCN(CCO)CC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
• InChI: InChI=1S/C32H53N9O/c1-38-14-18-40(19-15-38)30-24-31(41-20-16-39(17-21-41)22-23-42)37-32(36-30)35-26-28-10-8-27(9-11-28)25-33-12-5-13-34-29-6-3-2-4-7-29/h8-11,24,29,33-34,42H,2-7,12-23,25-26H2,1H3,(H,35,36,37)
• InChIKey: VAIZMHSOMAGLFO-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 95.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.84
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 15602980) is 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol.

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

The canonical SMILES for 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol is CN1CCN(c2cc(N3CCN(CCO)CC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.

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

The InChIKey is VAIZMHSOMAGLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N9O/c1-38-14-18-40(19-15-38)30-24-31(41-20-16-39(17-21-41)22-23-42)37-32(36-30)35-26-28-10-8-27(9-11-28)25-33-12-5-13-34-29-6-3-2-4-7-29/h8-11,24,29,33-34,42H,2-7,12-23,25-26H2,1H3,(H,35,36,37).

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

2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 579.84 g/mol, XLogP of 2.36, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 15602980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).