5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane

C80H92BClN12O10S2 — CID 157223957

About 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane (PubChem CID 157223957) has the molecular formula C80H92BClN12O10S2 and a molecular weight of 1492.09 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane.

Molecular Properties

• Compound Name: 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane
• PubChem CID: 157223957
• Molecular Formula: C80H92BClN12O10S2
• Molecular Weight: 1492.09 g/mol
• Exact Mass: 1490.63
• IUPAC Name: 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane
• SMILES: C.C.COc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2S(=O)(=O)NC(C)(C)C)cc1.COc1ccc(COc2ncc(B3OC(C)(C)C(C)(C)O3)cc2S(=O)(=O)NC(C)(C)C)cc1.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1
• InChI: InChI=1S/C36H36N6O4S.C23H33BN2O6S.C19H15ClN4.2CH4/c1-36(2,3)41-47(43,44)31-21-28(23-38-35(31)46-24-26-15-17-29(45-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27;1-21(2,3)26-33(27,28)19-13-17(24-31-22(4,5)23(6,7)32-24)14-25-20(19)30-15-16-9-11-18(29-8)12-10-16;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;;/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40);9-14,26H,15H2,1-8H3;1-12H,13H2,(H,21,22,23);2*1H4
• InChIKey: ATHYXYPOOVRLMW-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 257.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.09
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane?

The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane (CID 157223957) is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane.

What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane?

The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane is C.C.COc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2S(=O)(=O)NC(C)(C)C)cc1.COc1ccc(COc2ncc(B3OC(C)(C)C(C)(C)O3)cc2S(=O)(=O)NC(C)(C)C)cc1.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.

What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane?

The InChIKey is ATHYXYPOOVRLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O4S.C23H33BN2O6S.C19H15ClN4.2CH4/c1-36(2,3)41-47(43,44)31-21-28(23-38-35(31)46-24-26-15-17-29(45-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27;1-21(2,3)26-33(27,28)19-13-17(24-31-22(4,5)23(6,7)32-24)14-25-20(19)30-15-16-9-11-18(29-8)12-10-16;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;;/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40);9-14,26H,15H2,1-8H3;1-12H,13H2,(H,21,22,23);2*1H4.

What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane?

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane has a molecular weight of 1492.09 g/mol, XLogP of 15.71, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane is sourced from PubChem (CID 157223957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).