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

C28H33N9O3 — CID 135262359

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

tert-butyl 4-[2-[formyl-[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-3-pyridinyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 135262359) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[formyl-[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-3-pyridinyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[formyl-[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-3-pyridinyl]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 135262359
• Molecular Formula: C28H33N9O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.27
• IUPAC Name: tert-butyl 4-[2-[formyl-[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-3-pyridinyl]amino]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCN(C=O)c2cnccc2Nc2nc(-c3ccccn3)nn3cccc23)CC1
• InChI: InChI=1S/C28H33N9O3/c1-28(2,3)40-27(39)35-16-13-34(14-17-35)15-18-36(20-38)24-19-29-11-9-21(24)31-26-23-8-6-12-37(23)33-25(32-26)22-7-4-5-10-30-22/h4-12,19-20H,13-18H2,1-3H3,(H,29,31,32,33)
• InChIKey: CIXNLOSQYMXRSH-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 121.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-[formyl-[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-3-pyridinyl]amino]ethyl]piperazine-1-carboxylate (CID 135262359) is tert-butyl 4-[2-[formyl-[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-3-pyridinyl]amino]ethyl]piperazine-1-carboxylate.

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

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

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

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

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

tert-butyl 4-[2-[formyl-[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-3-pyridinyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[formyl-[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-3-pyridinyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 135262359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).