2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C26H32FN9O2 — CID 146468295

About 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 146468295) has the molecular formula C26H32FN9O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• PubChem CID: 146468295
• Molecular Formula: C26H32FN9O2
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.27
• IUPAC Name: 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• SMILES: Nc1nc(NCCN2CCN(c3ccc(OC4CCNCC4)cc3F)CC2)nc2cc(-c3ccco3)nn12
• InChI: InChI=1S/C26H32FN9O2/c27-20-16-19(38-18-5-7-29-8-6-18)3-4-22(20)35-13-11-34(12-14-35)10-9-30-26-31-24-17-21(23-2-1-15-37-23)33-36(24)25(28)32-26/h1-4,15-18,29H,5-14H2,(H3,28,30,31,32)
• InChIKey: WXXSFGLFFMJPFS-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 122.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The IUPAC name of 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 146468295) is 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

What is the SMILES notation for 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The canonical SMILES for 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is Nc1nc(NCCN2CCN(c3ccc(OC4CCNCC4)cc3F)CC2)nc2cc(-c3ccco3)nn12.

What is the InChIKey of 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The InChIKey is WXXSFGLFFMJPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN9O2/c27-20-16-19(38-18-5-7-29-8-6-18)3-4-22(20)35-13-11-34(12-14-35)10-9-30-26-31-24-17-21(23-2-1-15-37-23)33-36(24)25(28)32-26/h1-4,15-18,29H,5-14H2,(H3,28,30,31,32).

What are the key properties of 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 521.60 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 146468295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).