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

C29H47N7 — CID 121321932

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

N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 121321932) has the molecular formula C29H47N7 and a molecular weight of 493.74 g/mol. Its IUPAC name is N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propylpiperazin-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-propylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• PubChem CID: 121321932
• Molecular Formula: C29H47N7
• Molecular Weight: 493.74 g/mol
• Exact Mass: 493.39
• IUPAC Name: N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• SMILES: CCCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
• InChI: InChI=1S/C29H47N7/c1-3-16-35-17-19-36(20-18-35)28-21-24(2)33-29(34-28)32-23-26-12-10-25(11-13-26)22-30-14-7-15-31-27-8-5-4-6-9-27/h10-13,21,27,30-31H,3-9,14-20,22-23H2,1-2H3,(H,32,33,34)
• InChIKey: GXOJQOWYHBFBPJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 68.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.74
LogP ≤ 5	4.33
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-propylpiperazin-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-propylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 121321932) is N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propylpiperazin-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-propylpiperazin-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-propylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is CCCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.

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

The InChIKey is GXOJQOWYHBFBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N7/c1-3-16-35-17-19-36(20-18-35)28-21-24(2)33-29(34-28)32-23-26-12-10-25(11-13-26)22-30-14-7-15-31-27-8-5-4-6-9-27/h10-13,21,27,30-31H,3-9,14-20,22-23H2,1-2H3,(H,32,33,34).

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

N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 493.74 g/mol, XLogP of 4.33, 13 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-propylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 121321932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).