6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine

C41H50N14S2 — CID 91558168

About 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine

6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine (PubChem CID 91558168) has the molecular formula C41H50N14S2 and a molecular weight of 803.08 g/mol. Its IUPAC name is 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 91558168
• Molecular Formula: C41H50N14S2
• Molecular Weight: 803.08 g/mol
• Exact Mass: 802.38
• IUPAC Name: 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine
• SMILES: CCC1=NC(Nc2ncccc2Sc2ccc(CNCCN(C)c3nc(CC)nc(Nc4ccc(Sc5ccccc5)cn4)n3)cc2)N=C(N2CCN(C)CC2)N1
• InChI: InChI=1S/C41H50N14S2/c1-5-34-45-38(47-36-19-18-32(28-44-36)56-30-11-8-7-9-12-30)51-40(48-34)54(4)22-21-42-27-29-14-16-31(17-15-29)57-33-13-10-20-43-37(33)50-39-46-35(6-2)49-41(52-39)55-25-23-53(3)24-26-55/h7-20,28,39,42H,5-6,21-27H2,1-4H3,(H,43,50)(H,46,49,52)(H,44,45,47,48,51)
• InChIKey: NLNGSNHTTGKPJR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 147.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.08
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine (CID 91558168) is 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine is CCC1=NC(Nc2ncccc2Sc2ccc(CNCCN(C)c3nc(CC)nc(Nc4ccc(Sc5ccccc5)cn4)n3)cc2)N=C(N2CCN(C)CC2)N1.

What is the InChIKey of 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is NLNGSNHTTGKPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N14S2/c1-5-34-45-38(47-36-19-18-32(28-44-36)56-30-11-8-7-9-12-30)51-40(48-34)54(4)22-21-42-27-29-14-16-31(17-15-29)57-33-13-10-20-43-37(33)50-39-46-35(6-2)49-41(52-39)55-25-23-53(3)24-26-55/h7-20,28,39,42H,5-6,21-27H2,1-4H3,(H,43,50)(H,46,49,52)(H,44,45,47,48,51).

What are the key properties of 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine?

6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 803.08 g/mol, XLogP of 6.21, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 91558168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).