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

C23H26F2N8O2S — CID 146468012

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

2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 146468012) has the molecular formula C23H26F2N8O2S and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• PubChem CID: 146468012
• Molecular Formula: C23H26F2N8O2S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.19
• IUPAC Name: 2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• SMILES: CN(CCN1CCN(c2cc([S@](C)=O)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1
• InChI: InChI=1S/C23H26F2N8O2S/c1-30(23-27-21-13-17(19-4-3-11-35-19)29-33(21)22(26)28-23)5-6-31-7-9-32(10-8-31)18-14-20(36(2)34)16(25)12-15(18)24/h3-4,11-14H,5-10H2,1-2H3,(H2,26,27,28)/t36-/m0/s1
• InChIKey: JPOAAFKCMBVESB-BHVANESWSA-N
• XLogP: 2.24
• TPSA: 109.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 146468012) is 2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

What is the SMILES notation for 2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The canonical SMILES for 2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is CN(CCN1CCN(c2cc([S@](C)=O)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1.

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

The InChIKey is JPOAAFKCMBVESB-BHVANESWSA-N. The full InChI is InChI=1S/C23H26F2N8O2S/c1-30(23-27-21-13-17(19-4-3-11-35-19)29-33(21)22(26)28-23)5-6-31-7-9-32(10-8-31)18-14-20(36(2)34)16(25)12-15(18)24/h3-4,11-14H,5-10H2,1-2H3,(H2,26,27,28)/t36-/m0/s1.

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

2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 516.58 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 146468012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).