4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide

C21H20FN5O2S — CID 43817559

IUPAC4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cc(NCCc2ccc(S(N)(=O)=O)cc2)n2nc(-c3cccc(F)c3)cc2n1
InChIInChI=1S/C21H20FN5O2S/c1-14-11-20(24-10-9-15-5-7-18(8-6-15)30(23,28)29)27-21(25-14)13-19(26-27)16-3-2-4-17(22)12-16/h2-8,11-13,24H,9-10H2,1H3,(H2,23,28,29)
InChIKeyIMAVXWUUVFNUDA-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.15
Rot. Bonds6

About 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide (PubChem CID 43817559) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
PubChem CID43817559
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cc(NCCc2ccc(S(N)(=O)=O)cc2)n2nc(-c3cccc(F)c3)cc2n1
InChIInChI=1S/C21H20FN5O2S/c1-14-11-20(24-10-9-15-5-7-18(8-6-15)30(23,28)29)27-21(25-14)13-19(26-27)16-3-2-4-17(22)12-16/h2-8,11-13,24H,9-10H2,1H3,(H2,23,28,29)
InChIKeyIMAVXWUUVFNUDA-UHFFFAOYSA-N
XLogP3.15
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide (CID 43817559) is 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide is Cc1cc(NCCc2ccc(S(N)(=O)=O)cc2)n2nc(-c3cccc(F)c3)cc2n1.
What is the InChIKey of 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is IMAVXWUUVFNUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-14-11-20(24-10-9-15-5-7-18(8-6-15)30(23,28)29)27-21(25-14)13-19(26-27)16-3-2-4-17(22)12-16/h2-8,11-13,24H,9-10H2,1H3,(H2,23,28,29).
What are the key properties of 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 43817559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).