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

C33H56N8O3 — CID 15604049

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

2-[4-[6-[bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 15604049) has the molecular formula C33H56N8O3 and a molecular weight of 612.86 g/mol. Its IUPAC name is 2-[4-[6-[bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[6-[bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol
• PubChem CID: 15604049
• Molecular Formula: C33H56N8O3
• Molecular Weight: 612.86 g/mol
• Exact Mass: 612.45
• IUPAC Name: 2-[4-[6-[bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol
• SMILES: COCCN(CCOC)c1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C33H56N8O3/c1-43-23-20-41(21-24-44-2)32-25-31(40-17-15-39(16-18-40)19-22-42)37-33(38-32)36-27-29-11-9-28(10-12-29)26-34-13-6-14-35-30-7-4-3-5-8-30/h9-12,25,30,34-35,42H,3-8,13-24,26-27H2,1-2H3,(H,36,37,38)
• InChIKey: IBLDWIMJPRWEHK-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 110.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-[bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 15604049) is 2-[4-[6-[bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol.

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

The canonical SMILES for 2-[4-[6-[bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol is COCCN(CCOC)c1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

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

The InChIKey is IBLDWIMJPRWEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N8O3/c1-43-23-20-41(21-24-44-2)32-25-31(40-17-15-39(16-18-40)19-22-42)37-33(38-32)36-27-29-11-9-28(10-12-29)26-34-13-6-14-35-30-7-4-3-5-8-30/h9-12,25,30,34-35,42H,3-8,13-24,26-27H2,1-2H3,(H,36,37,38).

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

2-[4-[6-[bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 612.86 g/mol, XLogP of 2.70, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 15604049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).