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

C26H31FN6O3 — CID 162369125

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]-2,6-dimethyl-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]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162369125) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 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]-2,6-dimethyl-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]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 162369125
• Molecular Formula: C26H31FN6O3
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.24
• 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]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC1C=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H31FN6O3/c1-15-10-17(11-16(2)33(15)25(34)36-26(3,4)5)19-12-28-24(32-14-30-31-23(19)32)29-13-20-18-8-9-35-22(18)7-6-21(20)27/h6-7,10,12,14-16H,8-9,11,13H2,1-5H3,(H,28,29)
• InChIKey: FWIROIUOYQYPCE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.61
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]-2,6-dimethyl-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]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162369125) 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]-2,6-dimethyl-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]-2,6-dimethyl-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]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1C=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)N1C(=O)OC(C)(C)C.

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]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is FWIROIUOYQYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-15-10-17(11-16(2)33(15)25(34)36-26(3,4)5)19-12-28-24(32-14-30-31-23(19)32)29-13-20-18-8-9-35-22(18)7-6-21(20)27/h6-7,10,12,14-16H,8-9,11,13H2,1-5H3,(H,28,29).

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]-2,6-dimethyl-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]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 4.61, 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]-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162369125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).