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

C31H51N9 — CID 15602979

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

N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine (PubChem CID 15602979) has the molecular formula C31H51N9 and a molecular weight of 549.81 g/mol. Its IUPAC name is N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine
• PubChem CID: 15602979
• Molecular Formula: C31H51N9
• Molecular Weight: 549.81 g/mol
• Exact Mass: 549.43
• IUPAC Name: N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine
• SMILES: CN1CCN(c2cc(N3CCN(C)CC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
• InChI: InChI=1S/C31H51N9/c1-37-15-19-39(20-16-37)29-23-30(40-21-17-38(2)18-22-40)36-31(35-29)34-25-27-11-9-26(10-12-27)24-32-13-6-14-33-28-7-4-3-5-8-28/h9-12,23,28,32-33H,3-8,13-22,24-25H2,1-2H3,(H,34,35,36)
• InChIKey: IUMLEZSUUXBAED-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 74.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.81
LogP ≤ 5	2.99
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-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine?

The IUPAC name of N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine (CID 15602979) is N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine.

What is the SMILES notation for N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine?

The canonical SMILES for N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine is CN1CCN(c2cc(N3CCN(C)CC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.

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

The InChIKey is IUMLEZSUUXBAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N9/c1-37-15-19-39(20-16-37)29-23-30(40-21-17-38(2)18-22-40)36-31(35-29)34-25-27-11-9-26(10-12-27)24-32-13-6-14-33-28-7-4-3-5-8-28/h9-12,23,28,32-33H,3-8,13-22,24-25H2,1-2H3,(H,34,35,36).

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

N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine has a molecular weight of 549.81 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine is sourced from PubChem (CID 15602979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).