N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C₂₆H₂₇FN₆O — CID 121433051

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433051) has the molecular formula C₂₆H₂₇FN₆O and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• PubChem CID: 121433051
• Molecular Formula: C₂₆H₂₇FN₆O
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.22
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• SMILES: CC(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1)N1CCCC1
• InChI: InChI=1S/C26H27FN6O/c1-17(32-11-2-3-12-32)18-4-6-19(7-5-18)21-14-28-26(33-16-30-31-25(21)33)29-15-22-20-10-13-34-24(20)9-8-23(22)27/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H,28,29)
• InChIKey: AZNMMGCWXFGEFI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433051) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1)N1CCCC1.

What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The InChIKey is AZNMMGCWXFGEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-17(32-11-2-3-12-32)18-4-6-19(7-5-18)21-14-28-26(33-16-30-31-25(21)33)29-15-22-20-10-13-34-24(20)9-8-23(22)27/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H,28,29).

What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 458.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121433051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121433051 — identifiers, structure, computed properties (public domain)

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