1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate

C34H36FN7O6S — CID 71500537

About 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate

1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate (PubChem CID 71500537) has the molecular formula C34H36FN7O6S and a molecular weight of 689.77 g/mol. Its IUPAC name is 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate
• PubChem CID: 71500537
• Molecular Formula: C34H36FN7O6S
• Molecular Weight: 689.77 g/mol
• Exact Mass: 689.24
• IUPAC Name: 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)OS(C)(=O)=O)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
• InChI: InChI=1S/C34H36FN7O6S/c1-21(48-49(6,43)44)25-15-29(31(36-17-25)40-26-16-30(35)33(47-5)37-18-26)32-38-22(2)39-34(41-32)42(19-23-7-11-27(45-3)12-8-23)20-24-9-13-28(46-4)14-10-24/h7-18,21H,19-20H2,1-6H3,(H,36,40)
• InChIKey: GTVPDOTVBJJLNK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 150.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate?

The IUPAC name of 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate (CID 71500537) is 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate.

What is the SMILES notation for 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate?

The canonical SMILES for 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)OS(C)(=O)=O)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.

What is the InChIKey of 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate?

The InChIKey is GTVPDOTVBJJLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O6S/c1-21(48-49(6,43)44)25-15-29(31(36-17-25)40-26-16-30(35)33(47-5)37-18-26)32-38-22(2)39-34(41-32)42(19-23-7-11-27(45-3)12-8-23)20-24-9-13-28(46-4)14-10-24/h7-18,21H,19-20H2,1-6H3,(H,36,40).

What are the key properties of 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate?

1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate has a molecular weight of 689.77 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl methanesulfonate is sourced from PubChem (CID 71500537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).