1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one

C37H70N10O2 — CID 21136885

About 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one

1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one (PubChem CID 21136885) has the molecular formula C37H70N10O2 and a molecular weight of 687.03 g/mol. Its IUPAC name is 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one
• PubChem CID: 21136885
• Molecular Formula: C37H70N10O2
• Molecular Weight: 687.03 g/mol
• Exact Mass: 686.57
• IUPAC Name: 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one
• SMILES: Cc1nc(NC(C)(C)C)nc(N(CCCCCCN(C)CCN2CC(C)(C)N(C)C(C)(C)C2=O)CCN2CC(C)(C)N(C)C(C)(C)C2=O)n1
• InChI: InChI=1S/C37H70N10O2/c1-28-38-31(41-33(2,3)4)40-32(39-28)45(24-25-47-27-35(7,8)44(15)37(11,12)30(47)49)21-19-17-16-18-20-42(13)22-23-46-26-34(5,6)43(14)36(9,10)29(46)48/h16-27H2,1-15H3,(H,38,39,40,41)
• InChIKey: YMCJSGSYBZITBX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.03
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one?

The IUPAC name of 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one (CID 21136885) is 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one.

What is the SMILES notation for 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one?

The canonical SMILES for 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one is Cc1nc(NC(C)(C)C)nc(N(CCCCCCN(C)CCN2CC(C)(C)N(C)C(C)(C)C2=O)CCN2CC(C)(C)N(C)C(C)(C)C2=O)n1.

What is the InChIKey of 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one?

The InChIKey is YMCJSGSYBZITBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N10O2/c1-28-38-31(41-33(2,3)4)40-32(39-28)45(24-25-47-27-35(7,8)44(15)37(11,12)30(47)49)21-19-17-16-18-20-42(13)22-23-46-26-34(5,6)43(14)36(9,10)29(46)48/h16-27H2,1-15H3,(H,38,39,40,41).

What are the key properties of 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one?

1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one has a molecular weight of 687.03 g/mol, XLogP of 4.35, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one is sourced from PubChem (CID 21136885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).