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

C25H29F2N9O2S — CID 146467596

About 2-N-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)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-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 146467596) has the molecular formula C25H29F2N9O2S and a molecular weight of 557.63 g/mol. Its IUPAC name is 2-N-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)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-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• PubChem CID: 146467596
• Molecular Formula: C25H29F2N9O2S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.21
• IUPAC Name: 2-N-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• SMILES: Nc1nc(NCCN2CCN(c3cc(N4CCS(=O)CC4)c(F)cc3F)CC2)nc2cc(-c3ccco3)nn12
• InChI: InChI=1S/C25H29F2N9O2S/c26-17-14-18(27)21(35-9-12-39(37)13-10-35)16-20(17)34-7-5-33(6-8-34)4-3-29-25-30-23-15-19(22-2-1-11-38-22)32-36(23)24(28)31-25/h1-2,11,14-16H,3-10,12-13H2,(H3,28,29,30,31)
• InChIKey: BKEDCGZQIYFQAD-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 121.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)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-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 146467596) is 2-N-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)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-(1-oxo-1,4-thiazinan-4-yl)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-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is Nc1nc(NCCN2CCN(c3cc(N4CCS(=O)CC4)c(F)cc3F)CC2)nc2cc(-c3ccco3)nn12.

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

The InChIKey is BKEDCGZQIYFQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N9O2S/c26-17-14-18(27)21(35-9-12-39(37)13-10-35)16-20(17)34-7-5-33(6-8-34)4-3-29-25-30-23-15-19(22-2-1-11-38-22)32-36(23)24(28)31-25/h1-2,11,14-16H,3-10,12-13H2,(H3,28,29,30,31).

What are the key properties of 2-N-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)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-(1-oxo-1,4-thiazinan-4-yl)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 557.63 g/mol, XLogP of 2.05, 7 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-(1-oxo-1,4-thiazinan-4-yl)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 146467596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).