2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C25H30F2N8O3S — CID 146467601

About 2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 146467601) has the molecular formula C25H30F2N8O3S and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]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-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• PubChem CID: 146467601
• Molecular Formula: C25H30F2N8O3S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• SMILES: C[S@](=O)CCCOc1cc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)cc4n3)CC2)c(F)cc1F
• InChI: InChI=1S/C25H30F2N8O3S/c1-39(36)13-3-12-38-22-16-20(17(26)14-18(22)27)34-9-7-33(8-10-34)6-5-29-25-30-23-15-19(21-4-2-11-37-21)32-35(23)24(28)31-25/h2,4,11,14-16H,3,5-10,12-13H2,1H3,(H3,28,29,30,31)/t39-/m0/s1
• InChIKey: ZKFUKSWEWYLHOW-KDXMTYKHSA-N
• XLogP: 2.63
• TPSA: 127.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]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-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 146467601) is 2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]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-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]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-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is C[S@](=O)CCCOc1cc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)cc4n3)CC2)c(F)cc1F.

What is the InChIKey of 2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The InChIKey is ZKFUKSWEWYLHOW-KDXMTYKHSA-N. The full InChI is InChI=1S/C25H30F2N8O3S/c1-39(36)13-3-12-38-22-16-20(17(26)14-18(22)27)34-9-7-33(8-10-34)6-5-29-25-30-23-15-19(21-4-2-11-37-21)32-35(23)24(28)31-25/h2,4,11,14-16H,3,5-10,12-13H2,1H3,(H3,28,29,30,31)/t39-/m0/s1.

What are the key properties of 2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 560.63 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 146467601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).