tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H27FN6O3 — CID 138516257

About tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138516257) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 138516257
• Molecular Formula: C24H27FN6O3
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.21
• IUPAC Name: tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C24H27FN6O3/c1-24(2,3)34-23(32)30-9-6-15(7-10-30)17-12-26-22(31-14-28-29-21(17)31)27-13-18-16-8-11-33-20(16)5-4-19(18)25/h4-6,12,14H,7-11,13H2,1-3H3,(H,26,27)
• InChIKey: SJLZNBVLZJLFOV-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138516257) is tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is SJLZNBVLZJLFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-24(2,3)34-23(32)30-9-6-15(7-10-30)17-12-26-22(31-14-28-29-21(17)31)27-13-18-16-8-11-33-20(16)5-4-19(18)25/h4-6,12,14H,7-11,13H2,1-3H3,(H,26,27).

What are the key properties of tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138516257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).