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

C36H53N7O — CID 15603609

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

N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 15603609) has the molecular formula C36H53N7O and a molecular weight of 599.87 g/mol. Its IUPAC name is N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)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-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• PubChem CID: 15603609
• Molecular Formula: C36H53N7O
• Molecular Weight: 599.87 g/mol
• Exact Mass: 599.43
• IUPAC Name: N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• SMILES: Cc1cc(N2CCN(CCCCOc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C36H53N7O/c1-30-27-35(43-24-22-42(23-25-43)21-8-9-26-44-34-13-6-3-7-14-34)41-36(40-30)39-29-32-17-15-31(16-18-32)28-37-19-10-20-38-33-11-4-2-5-12-33/h3,6-7,13-18,27,33,37-38H,2,4-5,8-12,19-26,28-29H2,1H3,(H,39,40,41)
• InChIKey: SORGLNLEKILPFM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 77.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.87
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-phenoxybutyl)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-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 15603609) is N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)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-(4-phenoxybutyl)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-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is Cc1cc(N2CCN(CCCCOc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

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

The InChIKey is SORGLNLEKILPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O/c1-30-27-35(43-24-22-42(23-25-43)21-8-9-26-44-34-13-6-3-7-14-34)41-36(40-30)39-29-32-17-15-31(16-18-32)28-37-19-10-20-38-33-11-4-2-5-12-33/h3,6-7,13-18,27,33,37-38H,2,4-5,8-12,19-26,28-29H2,1H3,(H,39,40,41).

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

N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 599.87 g/mol, XLogP of 5.78, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 15603609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).