2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine

C35H55N17O6 — CID 25102303

IUPAC2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine
SMILESC#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1
InChIInChI=1S/C35H55N17O6/c1-3-16-56-18-20-58-21-19-57-17-7-39-33-40-34(49-12-8-47(9-13-49)30(54)25-51-23-28(43-45-51)5-4-6-38-32(36)37)42-35(41-33)50-14-10-48(11-15-50)31(55)26-52-24-29(44-46-52)22-27(2)53/h1,23-24,27,53H,4-22,25-26H2,2H3,(H4,36,37,38)(H,39,40,41,42)
InChIKeyOYRCIJPNJRSUHB-UHFFFAOYSA-N
MW809.94 g/mol
LogP-3.02
Rot. Bonds23

About 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine

2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine (PubChem CID 25102303) has the molecular formula C35H55N17O6 and a molecular weight of 809.94 g/mol. Its IUPAC name is 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine
PubChem CID25102303
Molecular FormulaC35H55N17O6
Molecular Weight809.94 g/mol
Exact Mass809.45
IUPAC Name2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine
SMILESC#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1
InChIInChI=1S/C35H55N17O6/c1-3-16-56-18-20-58-21-19-57-17-7-39-33-40-34(49-12-8-47(9-13-49)30(54)25-51-23-28(43-45-51)5-4-6-38-32(36)37)42-35(41-33)50-14-10-48(11-15-50)31(55)26-52-24-29(44-46-52)22-27(2)53/h1,23-24,27,53H,4-22,25-26H2,2H3,(H4,36,37,38)(H,39,40,41,42)
InChIKeyOYRCIJPNJRSUHB-UHFFFAOYSA-N
XLogP-3.02
TPSA271.54 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.94
LogP ≤ 5-3.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine?
The IUPAC name of 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine (CID 25102303) is 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1.
What is the InChIKey of 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine?
The InChIKey is OYRCIJPNJRSUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N17O6/c1-3-16-56-18-20-58-21-19-57-17-7-39-33-40-34(49-12-8-47(9-13-49)30(54)25-51-23-28(43-45-51)5-4-6-38-32(36)37)42-35(41-33)50-14-10-48(11-15-50)31(55)26-52-24-29(44-46-52)22-27(2)53/h1,23-24,27,53H,4-22,25-26H2,2H3,(H4,36,37,38)(H,39,40,41,42).
What are the key properties of 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine?
2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine has a molecular weight of 809.94 g/mol, XLogP of -3.02, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-[4-[4-[4-[2-[4-(2-hydroxypropyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]guanidine is sourced from PubChem (CID 25102303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).