tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate

C28H33N9O3 — CID 135262361

About tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 135262361) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 135262361
• Molecular Formula: C28H33N9O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.27
• IUPAC Name: tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnccc2Nc2nc(-c3ccccn3)nn3cccc23)CC1
• InChI: InChI=1S/C28H33N9O3/c1-28(2,3)40-27(39)36-17-15-35(16-18-36)14-12-31-26(38)20-19-29-11-9-21(20)32-25-23-8-6-13-37(23)34-24(33-25)22-7-4-5-10-30-22/h4-11,13,19H,12,14-18H2,1-3H3,(H,31,38)(H,29,32,33,34)
• InChIKey: IZZDDUIEGLSQHJ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 129.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 135262361) is tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnccc2Nc2nc(-c3ccccn3)nn3cccc23)CC1.

What is the InChIKey of tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?

The InChIKey is IZZDDUIEGLSQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-28(2,3)40-27(39)36-17-15-35(16-18-36)14-12-31-26(38)20-19-29-11-9-21(20)32-25-23-8-6-13-37(23)34-24(33-25)22-7-4-5-10-30-22/h4-11,13,19H,12,14-18H2,1-3H3,(H,31,38)(H,29,32,33,34).

What are the key properties of tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 135262361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).