N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

C32H52N8O — CID 15603486

About N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 15603486) has the molecular formula C32H52N8O and a molecular weight of 564.82 g/mol. Its IUPAC name is N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• PubChem CID: 15603486
• Molecular Formula: C32H52N8O
• Molecular Weight: 564.82 g/mol
• Exact Mass: 564.43
• IUPAC Name: N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• SMILES: Cc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C32H52N8O/c1-27-24-31(40-18-16-38(17-19-40)14-15-39-20-22-41-23-21-39)37-32(36-27)35-26-29-10-8-28(9-11-29)25-33-12-5-13-34-30-6-3-2-4-7-30/h8-11,24,30,33-34H,2-7,12-23,25-26H2,1H3,(H,35,36,37)
• InChIKey: GDMYJGLEPFADRC-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 80.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.82
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
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 N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The IUPAC name of N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 15603486) is N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

What is the SMILES notation for N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The canonical SMILES for N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is Cc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

What is the InChIKey of N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The InChIKey is GDMYJGLEPFADRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N8O/c1-27-24-31(40-18-16-38(17-19-40)14-15-39-20-22-41-23-21-39)37-32(36-27)35-26-29-10-8-28(9-11-29)25-33-12-5-13-34-30-6-3-2-4-7-30/h8-11,24,30,33-34H,2-7,12-23,25-26H2,1H3,(H,35,36,37).

What are the key properties of N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 564.82 g/mol, XLogP of 3.25, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 15603486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).