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

C27H43N7 — CID 15602877

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

N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 15602877) has the molecular formula C27H43N7 and a molecular weight of 465.69 g/mol. Its IUPAC name is N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• PubChem CID: 15602877
• Molecular Formula: C27H43N7
• Molecular Weight: 465.69 g/mol
• Exact Mass: 465.36
• IUPAC Name: N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• SMILES: Cc1cc(N2CCN(C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C27H43N7/c1-22-19-26(34-17-15-33(2)16-18-34)32-27(31-22)30-21-24-11-9-23(10-12-24)20-28-13-6-14-29-25-7-4-3-5-8-25/h9-12,19,25,28-29H,3-8,13-18,20-21H2,1-2H3,(H,30,31,32)
• InChIKey: ZKBNNPOXHMENIB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 68.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.69
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 15602877) is N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is Cc1cc(N2CCN(C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

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

The InChIKey is ZKBNNPOXHMENIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N7/c1-22-19-26(34-17-15-33(2)16-18-34)32-27(31-22)30-21-24-11-9-23(10-12-24)20-28-13-6-14-29-25-7-4-3-5-8-25/h9-12,19,25,28-29H,3-8,13-18,20-21H2,1-2H3,(H,30,31,32).

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

N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 465.69 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 15602877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).