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

C39H51N7 — CID 15603169

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

N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 15603169) has the molecular formula C39H51N7 and a molecular weight of 617.89 g/mol. Its IUPAC name is N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-[(4-phenylphenyl)methyl]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-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• PubChem CID: 15603169
• Molecular Formula: C39H51N7
• Molecular Weight: 617.89 g/mol
• Exact Mass: 617.42
• IUPAC Name: N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• SMILES: Cc1cc(N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C39H51N7/c1-31-27-38(46-25-23-45(24-26-46)30-34-17-19-36(20-18-34)35-9-4-2-5-10-35)44-39(43-31)42-29-33-15-13-32(14-16-33)28-40-21-8-22-41-37-11-6-3-7-12-37/h2,4-5,9-10,13-20,27,37,40-41H,3,6-8,11-12,21-26,28-30H2,1H3,(H,42,43,44)
• InChIKey: IUSDBUFLMSSTOG-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 68.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.89
LogP ≤ 5	6.79
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-[(4-phenylphenyl)methyl]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-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 15603169) is N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-[(4-phenylphenyl)methyl]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-phenylphenyl)methyl]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-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is Cc1cc(N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

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

The InChIKey is IUSDBUFLMSSTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7/c1-31-27-38(46-25-23-45(24-26-46)30-34-17-19-36(20-18-34)35-9-4-2-5-10-35)44-39(43-31)42-29-33-15-13-32(14-16-33)28-40-21-8-22-41-37-11-6-3-7-12-37/h2,4-5,9-10,13-20,27,37,40-41H,3,6-8,11-12,21-26,28-30H2,1H3,(H,42,43,44).

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

N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 617.89 g/mol, XLogP of 6.79, 14 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-[(4-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 15603169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).