6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one

C27H45N11O6 — CID 73319498

About 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one

6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one (PubChem CID 73319498) has the molecular formula C27H45N11O6 and a molecular weight of 619.73 g/mol. Its IUPAC name is 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one
• PubChem CID: 73319498
• Molecular Formula: C27H45N11O6
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.36
• IUPAC Name: 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one
• SMILES: C#CCOCCOCCOCCNc1nc(OC)nc(N2CCN(C(=O)C(CCCCN)n3cc(C(N)CO)nn3)CC2)n1
• InChI: InChI=1S/C27H45N11O6/c1-3-13-42-15-17-44-18-16-43-14-8-30-25-31-26(33-27(32-25)41-2)37-11-9-36(10-12-37)24(40)23(6-4-5-7-28)38-19-22(34-35-38)21(29)20-39/h1,19,21,23,39H,4-18,20,28-29H2,2H3,(H,30,31,32,33)
• InChIKey: OKJOIFYKKRIIIW-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 214.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one?

The IUPAC name of 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one (CID 73319498) is 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one.

What is the SMILES notation for 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one?

The canonical SMILES for 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one is C#CCOCCOCCOCCNc1nc(OC)nc(N2CCN(C(=O)C(CCCCN)n3cc(C(N)CO)nn3)CC2)n1.

What is the InChIKey of 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one?

The InChIKey is OKJOIFYKKRIIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N11O6/c1-3-13-42-15-17-44-18-16-43-14-8-30-25-31-26(33-27(32-25)41-2)37-11-9-36(10-12-37)24(40)23(6-4-5-7-28)38-19-22(34-35-38)21(29)20-39/h1,19,21,23,39H,4-18,20,28-29H2,2H3,(H,30,31,32,33).

What are the key properties of 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one?

6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one has a molecular weight of 619.73 g/mol, XLogP of -1.42, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 73319498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).