N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C26H27N7O2S2 — CID 90386066

About N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386066) has the molecular formula C26H27N7O2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
• PubChem CID: 90386066
• Molecular Formula: C26H27N7O2S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
• SMILES: Cc1nc(CNc2nc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)nn3ccc(-c4ccccc4)c23)cs1
• InChI: InChI=1S/C26H27N7O2S2/c1-17-29-20(16-36-17)14-28-25-23-22(18-8-6-5-7-9-18)10-11-33(23)31-24(30-25)19-12-21(15-27-13-19)37(34,35)32-26(2,3)4/h5-13,15-16,32H,14H2,1-4H3,(H,28,30,31)
• InChIKey: DITBOQZXEGMJQZ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 114.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

The IUPAC name of N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386066) is N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

What is the SMILES notation for N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

The canonical SMILES for N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is Cc1nc(CNc2nc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)nn3ccc(-c4ccccc4)c23)cs1.

What is the InChIKey of N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

The InChIKey is DITBOQZXEGMJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S2/c1-17-29-20(16-36-17)14-28-25-23-22(18-8-6-5-7-9-18)10-11-33(23)31-24(30-25)19-12-21(15-27-13-19)37(34,35)32-26(2,3)4/h5-13,15-16,32H,14H2,1-4H3,(H,28,30,31).

What are the key properties of N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 533.68 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).