6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C61H95B3ClN13O12S3 — CID 158453125

About 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158453125) has the molecular formula C61H95B3ClN13O12S3 and a molecular weight of 1366.60 g/mol. Its IUPAC name is 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158453125
• Molecular Formula: C61H95B3ClN13O12S3
• Molecular Weight: 1366.60 g/mol
• Exact Mass: 1365.64
• IUPAC Name: 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.C.C.C.CC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)n1.CC(C)(C)NS(=O)(=O)c1cncc(Cl)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1
• InChI: InChI=1S/C23H19N7O2S.C14H24BN3O4S.C12H24B2O4.C8H12ClN3O2S.4CH4/c24-33(31,32)20-15-25-14-19(27-20)22-28-23(26-13-16-7-3-1-4-8-16)21-18(11-12-30(21)29-22)17-9-5-2-6-10-17;1-12(2,3)18-23(19,20)11-9-16-8-10(17-11)15-21-13(4,5)14(6,7)22-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2,3)12-15(13,14)7-5-10-4-6(9)11-7;;;;/h1-12,14-15H,13H2,(H2,24,31,32)(H,26,28,29);8-9,18H,1-7H3;1-8H3;4-5,12H,1-3H3;4*1H4
• InChIKey: HEFYJKUMMUJCEP-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 327.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.60
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158453125) is 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.C.C.C.CC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)n1.CC(C)(C)NS(=O)(=O)c1cncc(Cl)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1.

What is the InChIKey of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HEFYJKUMMUJCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2S.C14H24BN3O4S.C12H24B2O4.C8H12ClN3O2S.4CH4/c24-33(31,32)20-15-25-14-19(27-20)22-28-23(26-13-16-7-3-1-4-8-16)21-18(11-12-30(21)29-22)17-9-5-2-6-10-17;1-12(2,3)18-23(19,20)11-9-16-8-10(17-11)15-21-13(4,5)14(6,7)22-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2,3)12-15(13,14)7-5-10-4-6(9)11-7;;;;/h1-12,14-15H,13H2,(H2,24,31,32)(H,26,28,29);8-9,18H,1-7H3;1-8H3;4-5,12H,1-3H3;4*1H4.

What are the key properties of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1366.60 g/mol, XLogP of 9.97, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;N-tert-butyl-6-chloropyrazine-2-sulfonamide;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-sulfonamide;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158453125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).