N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C21H27FN6OS — CID 155030961

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 155030961) has the molecular formula C21H27FN6OS and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[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]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• PubChem CID: 155030961
• Molecular Formula: C21H27FN6OS
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.20
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• SMILES: CSN1CCC(C2=CN(C)C(NCc3c(F)ccc4c3CCO4)n3cnnc32)CC1
• InChI: InChI=1S/C21H27FN6OS/c1-26-12-17(14-5-8-27(30-2)9-6-14)20-25-24-13-28(20)21(26)23-11-16-15-7-10-29-19(15)4-3-18(16)22/h3-4,12-14,21,23H,5-11H2,1-2H3
• InChIKey: GAHDIQFFNXJSOG-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[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]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 155030961) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[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]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[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]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CSN1CCC(C2=CN(C)C(NCc3c(F)ccc4c3CCO4)n3cnnc32)CC1.

What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The InChIKey is GAHDIQFFNXJSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6OS/c1-26-12-17(14-5-8-27(30-2)9-6-14)20-25-24-13-28(20)21(26)23-11-16-15-7-10-29-19(15)4-3-18(16)22/h3-4,12-14,21,23H,5-11H2,1-2H3.

What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 430.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 155030961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).