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

C22H36N10O2 — CID 175999080

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

(2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 175999080) has the molecular formula C22H36N10O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
• PubChem CID: 175999080
• Molecular Formula: C22H36N10O2
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.30
• IUPAC Name: (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
• SMILES: CN1CCN(CCNc2nc(NCc3ccncc3)nc(N[C@@H](CCCCN)C(=O)O)n2)CC1
• InChI: InChI=1S/C22H36N10O2/c1-31-12-14-32(15-13-31)11-10-25-20-28-21(26-16-17-5-8-24-9-6-17)30-22(29-20)27-18(19(33)34)4-2-3-7-23/h5-6,8-9,18H,2-4,7,10-16,23H2,1H3,(H,33,34)(H3,25,26,27,28,29,30)/t18-/m0/s1
• InChIKey: STJGIDZUJKXJRM-SFHVURJKSA-N
• XLogP: 0.53
• TPSA: 157.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 175999080) is (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid.

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

The canonical SMILES for (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid is CN1CCN(CCNc2nc(NCc3ccncc3)nc(N[C@@H](CCCCN)C(=O)O)n2)CC1.

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

The InChIKey is STJGIDZUJKXJRM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H36N10O2/c1-31-12-14-32(15-13-31)11-10-25-20-28-21(26-16-17-5-8-24-9-6-17)30-22(29-20)27-18(19(33)34)4-2-3-7-23/h5-6,8-9,18H,2-4,7,10-16,23H2,1H3,(H,33,34)(H3,25,26,27,28,29,30)/t18-/m0/s1.

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

(2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 472.60 g/mol, XLogP of 0.53, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 175999080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).