[4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane

C21H25BClIN4O3S — CID 170961399

About [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane

[4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane (PubChem CID 170961399) has the molecular formula C21H25BClIN4O3S and a molecular weight of 586.69 g/mol. Its IUPAC name is [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane.

Molecular Properties

• Compound Name: [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane
• PubChem CID: 170961399
• Molecular Formula: C21H25BClIN4O3S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.05
• IUPAC Name: [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane
• SMILES: COSOB(I)Cc1cc2c(-c3cc(Cl)cc(C)c3CC3CNCC(C)O3)ncnn2c1
• InChI: InChI=1S/C21H25BClIN4O3S/c1-13-4-16(23)6-19(18(13)7-17-10-25-9-14(2)30-17)21-20-5-15(8-22(24)31-32-29-3)11-28(20)27-12-26-21/h4-6,11-12,14,17,25H,7-10H2,1-3H3
• InChIKey: QEDHQQUHVJPFCB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 69.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane?

The IUPAC name of [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane (CID 170961399) is [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane.

What is the SMILES notation for [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane?

The canonical SMILES for [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane is COSOB(I)Cc1cc2c(-c3cc(Cl)cc(C)c3CC3CNCC(C)O3)ncnn2c1.

What is the InChIKey of [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane?

The InChIKey is QEDHQQUHVJPFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BClIN4O3S/c1-13-4-16(23)6-19(18(13)7-17-10-25-9-14(2)30-17)21-20-5-15(8-22(24)31-32-29-3)11-28(20)27-12-26-21/h4-6,11-12,14,17,25H,7-10H2,1-3H3.

What are the key properties of [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane?

[4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane has a molecular weight of 586.69 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane is sourced from PubChem (CID 170961399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).