4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine

C42H66N16OS — CID 123185593

About 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine

4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine (PubChem CID 123185593) has the molecular formula C42H66N16OS and a molecular weight of 843.17 g/mol. Its IUPAC name is 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine
• PubChem CID: 123185593
• Molecular Formula: C42H66N16OS
• Molecular Weight: 843.17 g/mol
• Exact Mass: 842.53
• IUPAC Name: 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine
• SMILES: Cc1ccc(CN(C)C2=NC(C)N=C(N(C)CCc3ccc(CN(C)C4=NC(C)N=C(N(C)CCc5ccc(CN(C)C6=NC(C)N=C(N(C)C)N6C)s5)N4C)o3)N2C)[nH]1
• InChI: InChI=1S/C42H66N16OS/c1-28-15-16-32(43-28)25-53(9)40-48-30(3)45-38(57(40)13)51(7)23-21-33-17-18-34(59-33)26-54(10)41-49-31(4)46-39(58(41)14)52(8)24-22-35-19-20-36(60-35)27-55(11)42-47-29(2)44-37(50(5)6)56(42)12/h15-20,29-31,43H,21-27H2,1-14H3
• InChIKey: KACNZZSUFWOGPC-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 132.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine?

The IUPAC name of 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine (CID 123185593) is 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine.

What is the SMILES notation for 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine?

The canonical SMILES for 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine is Cc1ccc(CN(C)C2=NC(C)N=C(N(C)CCc3ccc(CN(C)C4=NC(C)N=C(N(C)CCc5ccc(CN(C)C6=NC(C)N=C(N(C)C)N6C)s5)N4C)o3)N2C)[nH]1.

What is the InChIKey of 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine?

The InChIKey is KACNZZSUFWOGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N16OS/c1-28-15-16-32(43-28)25-53(9)40-48-30(3)45-38(57(40)13)51(7)23-21-33-17-18-34(59-33)26-54(10)41-49-31(4)46-39(58(41)14)52(8)24-22-35-19-20-36(60-35)27-55(11)42-47-29(2)44-37(50(5)6)56(42)12/h15-20,29-31,43H,21-27H2,1-14H3.

What are the key properties of 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine?

4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 843.17 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[5-[2-[[6-[[5-[2-[[2,5-dimethyl-6-[methyl-[(5-methyl-1H-pyrrol-2-yl)methyl]amino]-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]furan-2-yl]methyl-methylamino]-2,5-dimethyl-2H-1,3,5-triazin-4-yl]-methylamino]ethyl]thiophen-2-yl]methyl]-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 123185593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).