4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine

C105H160ClN49O12S8 — CID 177435404

About 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine

4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 177435404) has the molecular formula C105H160ClN49O12S8 and a molecular weight of 2592.75 g/mol. Its IUPAC name is 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 177435404
• Molecular Formula: C105H160ClN49O12S8
• Molecular Weight: 2592.75 g/mol
• Exact Mass: 2590.09
• IUPAC Name: 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
• SMILES: NCCOCCOCCOCCNc1nc(NCCSSc2ccccn2)nc(N2CCN(c3nc(N4CCN(c5nc(NCCOCCOCCOCCN)nc(NCCSSc6ccccn6)n5)CC4)nc(N4CCN(c5nc(Cl)nc(N6CCN(c7nc(N8CCN(c9nc(NCCOCCOCCOCCN)nc(NCCSSc%10ccccn%10)n9)CC8)nc(N8CCN(c9nc(NCCOCCOCCOCCN)nc(NCCSSc%10ccccn%10)n9)CC8)n7)CC6)n5)CC4)n3)CC2)n1
• InChI: InChI=1S/C105H160ClN49O12S8/c106-85-123-94(144-29-41-150(42-30-144)100-138-102(152-45-33-146(34-46-152)96-129-86(115-21-57-160-65-73-164-69-61-156-53-13-107)125-90(133-96)119-25-77-168-172-81-9-1-5-17-111-81)142-103(139-100)153-47-35-147(36-48-153)97-130-87(116-22-58-161-66-74-165-70-62-157-54-14-108)126-91(134-97)120-26-78-169-173-82-10-2-6-18-112-82)137-95(124-85)145-31-43-151(44-32-145)101-140-104(154-49-37-148(38-50-154)98-131-88(117-23-59-162-67-75-166-71-63-158-55-15-109)127-92(135-98)121-27-79-170-174-83-11-3-7-19-113-83)143-105(141-101)155-51-39-149(40-52-155)99-132-89(118-24-60-163-68-76-167-72-64-159-56-16-110)128-93(136-99)122-28-80-171-175-84-12-4-8-20-114-84/h1-12,17-20H,13-16,21-80,107-110H2,(H2,115,119,125,129,133)(H2,116,120,126,130,134)(H2,117,121,127,131,135)(H2,118,122,128,132,136)
• InChIKey: VSVGMMBTRTYSPV-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 672.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 69
• Rotatable Bonds: 84
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2592.75
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	69

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine (CID 177435404) is 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine is NCCOCCOCCOCCNc1nc(NCCSSc2ccccn2)nc(N2CCN(c3nc(N4CCN(c5nc(NCCOCCOCCOCCN)nc(NCCSSc6ccccn6)n5)CC4)nc(N4CCN(c5nc(Cl)nc(N6CCN(c7nc(N8CCN(c9nc(NCCOCCOCCOCCN)nc(NCCSSc%10ccccn%10)n9)CC8)nc(N8CCN(c9nc(NCCOCCOCCOCCN)nc(NCCSSc%10ccccn%10)n9)CC8)n7)CC6)n5)CC4)n3)CC2)n1.

What is the InChIKey of 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is VSVGMMBTRTYSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H160ClN49O12S8/c106-85-123-94(144-29-41-150(42-30-144)100-138-102(152-45-33-146(34-46-152)96-129-86(115-21-57-160-65-73-164-69-61-156-53-13-107)125-90(133-96)119-25-77-168-172-81-9-1-5-17-111-81)142-103(139-100)153-47-35-147(36-48-153)97-130-87(116-22-58-161-66-74-165-70-62-157-54-14-108)126-91(134-97)120-26-78-169-173-82-10-2-6-18-112-82)137-95(124-85)145-31-43-151(44-32-145)101-140-104(154-49-37-148(38-50-154)98-131-88(117-23-59-162-67-75-166-71-63-158-55-15-109)127-92(135-98)121-27-79-170-174-83-11-3-7-19-113-83)143-105(141-101)155-51-39-149(40-52-155)99-132-89(118-24-60-163-68-76-167-72-64-159-56-16-110)128-93(136-99)122-28-80-171-175-84-12-4-8-20-114-84/h1-12,17-20H,13-16,21-80,107-110H2,(H2,115,119,125,129,133)(H2,116,120,126,130,134)(H2,117,121,127,131,135)(H2,118,122,128,132,136).

What are the key properties of 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?

4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 2592.75 g/mol, XLogP of 4.27, 84 rotatable bonds, 12 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[4-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[4,6-bis[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-6-[2-(pyridin-2-yldisulfanyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N-[2-(pyridin-2-yldisulfanyl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 177435404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).