methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate

C23H38N10O2 — CID 171061570

About methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate

methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate (PubChem CID 171061570) has the molecular formula C23H38N10O2 and a molecular weight of 486.63 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate
• PubChem CID: 171061570
• Molecular Formula: C23H38N10O2
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.32
• IUPAC Name: methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate
• SMILES: COC(=O)[C@H](CCCCN)Nc1nc(NCCN2CCN(C)CC2)nc(NCc2ccncc2)n1
• InChI: InChI=1S/C23H38N10O2/c1-32-13-15-33(16-14-32)12-11-26-21-29-22(27-17-18-6-9-25-10-7-18)31-23(30-21)28-19(20(34)35-2)5-3-4-8-24/h6-7,9-10,19H,3-5,8,11-17,24H2,1-2H3,(H3,26,27,28,29,30,31)/t19-/m0/s1
• InChIKey: MYZNCZOKPCZYBT-IBGZPJMESA-N
• XLogP: 0.62
• TPSA: 146.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate?

The IUPAC name of methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate (CID 171061570) is methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate?

The canonical SMILES for methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate is COC(=O)[C@H](CCCCN)Nc1nc(NCCN2CCN(C)CC2)nc(NCc2ccncc2)n1.

What is the InChIKey of methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate?

The InChIKey is MYZNCZOKPCZYBT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H38N10O2/c1-32-13-15-33(16-14-32)12-11-26-21-29-22(27-17-18-6-9-25-10-7-18)31-23(30-21)28-19(20(34)35-2)5-3-4-8-24/h6-7,9-10,19H,3-5,8,11-17,24H2,1-2H3,(H3,26,27,28,29,30,31)/t19-/m0/s1.

What are the key properties of methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate?

methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate has a molecular weight of 486.63 g/mol, XLogP of 0.62, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate is sourced from PubChem (CID 171061570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).