methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate

C46H42FIN15O5P2- — CID 147166874

About methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate

methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate (PubChem CID 147166874) has the molecular formula C46H42FIN15O5P2- and a molecular weight of 1092.79 g/mol. Its IUPAC name is methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate
• PubChem CID: 147166874
• Molecular Formula: C46H42FIN15O5P2-
• Molecular Weight: 1092.79 g/mol
• Exact Mass: 1092.20
• IUPAC Name: methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate
• SMILES: COC(=O)COP(C)(=O)c1ccc(Nc2cnc3nnn(Cc4ccc5ncc([I-]NP(C)(=O)c6ccc(NC7=Nc8c(nnn8Cc8ccc9ncccc9c8)NC7C)cc6F)cc5c4)c3n2)cc1
• InChI: InChI=1S/C46H42FIN15O5P2/c1-27-42(56-46-44(52-27)58-61-63(46)24-28-7-14-37-30(18-28)6-5-17-49-37)54-34-11-16-39(36(47)21-34)69(3,65)59-48-32-20-31-19-29(8-15-38(31)50-22-32)25-62-45-43(57-60-62)51-23-40(55-45)53-33-9-12-35(13-10-33)70(4,66)68-26-41(64)67-2/h5-23,27,52H,24-26H2,1-4H3,(H,53,55)(H,54,56)(H,59,65)/q-1
• InChIKey: PDJPVNLVSLTTBG-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 243.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.79
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate?

The IUPAC name of methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate (CID 147166874) is methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate.

What is the SMILES notation for methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate?

The canonical SMILES for methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate is COC(=O)COP(C)(=O)c1ccc(Nc2cnc3nnn(Cc4ccc5ncc([I-]NP(C)(=O)c6ccc(NC7=Nc8c(nnn8Cc8ccc9ncccc9c8)NC7C)cc6F)cc5c4)c3n2)cc1.

What is the InChIKey of methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate?

The InChIKey is PDJPVNLVSLTTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42FIN15O5P2/c1-27-42(56-46-44(52-27)58-61-63(46)24-28-7-14-37-30(18-28)6-5-17-49-37)54-34-11-16-39(36(47)21-34)69(3,65)59-48-32-20-31-19-29(8-15-38(31)50-22-32)25-62-45-43(57-60-62)51-23-40(55-45)53-33-9-12-35(13-10-33)70(4,66)68-26-41(64)67-2/h5-23,27,52H,24-26H2,1-4H3,(H,53,55)(H,54,56)(H,59,65)/q-1.

What are the key properties of methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate?

methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate has a molecular weight of 1092.79 g/mol, XLogP of 3.56, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[3-[[3-[[[2-fluoro-4-[[6-methyl-3-(quinolin-6-ylmethyl)-6,7-dihydrotriazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]amino]iodanuidylquinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]-methylphosphoryl]oxyacetate is sourced from PubChem (CID 147166874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).