2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C26H31F3N8O3 — CID 16679244

About 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 16679244) has the molecular formula C26H31F3N8O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
• PubChem CID: 16679244
• Molecular Formula: C26H31F3N8O3
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.25
• IUPAC Name: 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
• SMILES: COCCOc1ccc(N2CCN(CCN(CC(F)(F)F)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
• InChI: InChI=1S/C26H31F3N8O3/c1-38-15-16-39-20-6-4-19(5-7-20)35-11-8-34(9-12-35)10-13-36(18-26(27,28)29)22-17-23-31-24(21-3-2-14-40-21)33-37(23)25(30)32-22/h2-7,14,17H,8-13,15-16,18H2,1H3,(H2,30,32)
• InChIKey: YZGRYHMIXFZIDT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 110.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

The IUPAC name of 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 16679244) is 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

What is the SMILES notation for 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

The canonical SMILES for 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is COCCOc1ccc(N2CCN(CCN(CC(F)(F)F)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1.

What is the InChIKey of 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

The InChIKey is YZGRYHMIXFZIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O3/c1-38-15-16-39-20-6-4-19(5-7-20)35-11-8-34(9-12-35)10-13-36(18-26(27,28)29)22-17-23-31-24(21-3-2-14-40-21)33-37(23)25(30)32-22/h2-7,14,17H,8-13,15-16,18H2,1H3,(H2,30,32).

What are the key properties of 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 560.58 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 16679244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).