pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate

C25H29FN6O4 — CID 163729866

About pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate

pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate (PubChem CID 163729866) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate
• PubChem CID: 163729866
• Molecular Formula: C25H29FN6O4
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.22
• IUPAC Name: pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate
• SMILES: C=C(CCC)OC(=O)Nc1ccc(-c2c(C(C)=O)c(CN3CCOCC3)n3ncnc(N)c23)cc1F
• InChI: InChI=1S/C25H29FN6O4/c1-4-5-15(2)36-25(34)30-19-7-6-17(12-18(19)26)22-21(16(3)33)20(13-31-8-10-35-11-9-31)32-23(22)24(27)28-14-29-32/h6-7,12,14H,2,4-5,8-11,13H2,1,3H3,(H,30,34)(H2,27,28,29)
• InChIKey: KYRUWEOINAPIRZ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate?

The IUPAC name of pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate (CID 163729866) is pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate.

What is the SMILES notation for pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate?

The canonical SMILES for pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate is C=C(CCC)OC(=O)Nc1ccc(-c2c(C(C)=O)c(CN3CCOCC3)n3ncnc(N)c23)cc1F.

What is the InChIKey of pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate?

The InChIKey is KYRUWEOINAPIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-4-5-15(2)36-25(34)30-19-7-6-17(12-18(19)26)22-21(16(3)33)20(13-31-8-10-35-11-9-31)32-23(22)24(27)28-14-29-32/h6-7,12,14H,2,4-5,8-11,13H2,1,3H3,(H,30,34)(H2,27,28,29).

What are the key properties of pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate?

pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate has a molecular weight of 496.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pent-1-en-2-yl N-[4-[6-acetyl-4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 163729866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).