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

C21H20FN5O2S — CID 58662312

IUPAC4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc2nc(-c3cccc(F)c3)cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n2n1
InChIInChI=1S/C21H20FN5O2S/c1-14-11-20-24-19(15-5-4-6-16(22)12-15)13-21(27(20)25-14)23-17-7-9-18(10-8-17)30(28,29)26(2)3/h4-13,23H,1-3H3
InChIKeySMIPWSNBZSCCHV-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.84
Rot. Bonds5

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

4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 58662312) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID58662312
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc2nc(-c3cccc(F)c3)cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n2n1
InChIInChI=1S/C21H20FN5O2S/c1-14-11-20-24-19(15-5-4-6-16(22)12-15)13-21(27(20)25-14)23-17-7-9-18(10-8-17)30(28,29)26(2)3/h4-13,23H,1-3H3
InChIKeySMIPWSNBZSCCHV-UHFFFAOYSA-N
XLogP3.84
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 58662312) is 4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is Cc1cc2nc(-c3cccc(F)c3)cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n2n1.
What is the InChIKey of 4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is SMIPWSNBZSCCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-14-11-20-24-19(15-5-4-6-16(22)12-15)13-21(27(20)25-14)23-17-7-9-18(10-8-17)30(28,29)26(2)3/h4-13,23H,1-3H3.
What are the key properties of 4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58662312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).