4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide

C90H97Br3N22O9S3 — CID 158068935

IUPAC4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide
SMILESCc1cc2nc(-c3ccccc3)cc(Nc3ccc(C(=O)N(C)CCc4ccccc4)cc3)n2n1.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(-c3ccccc3)nc2c1Br.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCC[C@@H]3CO)nc2c1Br.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCC[C@H]3CO)nc2c1Br
InChIInChI=1S/C29H27N5O.C21H20BrN5O2S.2C20H25BrN6O3S/c1-21-19-27-31-26(23-11-7-4-8-12-23)20-28(34(27)32-21)30-25-15-13-24(14-16-25)29(35)33(2)18-17-22-9-5-3-6-10-22;1-14-20(22)21-24-18(15-7-5-4-6-8-15)13-19(27(21)25-14)23-16-9-11-17(12-10-16)30(28,29)26(2)3;2*1-13-19(21)20-23-17(26-10-4-5-15(26)12-28)11-18(27(20)24-13)22-14-6-8-16(9-7-14)31(29,30)25(2)3/h3-16,19-20,30H,17-18H2,1-2H3;4-13,23H,1-3H3;2*6-9,11,15,22,28H,4-5,10,12H2,1-3H3/t;;2*15-/m..10/s1
InChIKeyFLOVQAXSBMFYGM-OSGJGRGGSA-N
MW1966.82 g/mol
LogP15.73
Rot. Bonds24

About 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide

4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide (PubChem CID 158068935) has the molecular formula C90H97Br3N22O9S3 and a molecular weight of 1966.82 g/mol. Its IUPAC name is 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide
PubChem CID158068935
Molecular FormulaC90H97Br3N22O9S3
Molecular Weight1966.82 g/mol
Exact Mass1962.45
IUPAC Name4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide
SMILESCc1cc2nc(-c3ccccc3)cc(Nc3ccc(C(=O)N(C)CCc4ccccc4)cc3)n2n1.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(-c3ccccc3)nc2c1Br.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCC[C@@H]3CO)nc2c1Br.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCC[C@H]3CO)nc2c1Br
InChIInChI=1S/C29H27N5O.C21H20BrN5O2S.2C20H25BrN6O3S/c1-21-19-27-31-26(23-11-7-4-8-12-23)20-28(34(27)32-21)30-25-15-13-24(14-16-25)29(35)33(2)18-17-22-9-5-3-6-10-22;1-14-20(22)21-24-18(15-7-5-4-6-8-15)13-19(27(21)25-14)23-16-9-11-17(12-10-16)30(28,29)26(2)3;2*1-13-19(21)20-23-17(26-10-4-5-15(26)12-28)11-18(27(20)24-13)22-14-6-8-16(9-7-14)31(29,30)25(2)3/h3-16,19-20,30H,17-18H2,1-2H3;4-13,23H,1-3H3;2*6-9,11,15,22,28H,4-5,10,12H2,1-3H3/t;;2*15-/m..10/s1
InChIKeyFLOVQAXSBMFYGM-OSGJGRGGSA-N
XLogP15.73
TPSA348.27 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001966.82
LogP ≤ 515.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide with MolForge

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Related Compounds

4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-cyclohexylbenzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 158462392
N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide;3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;[(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;N-[2-(dimethylamino)ethyl]-4-[(3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
CID 159666325
N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide;[(2R)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide;N-[2-(dimethylamino)ethyl]-4-[(3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
CID 161808349

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide (CID 158068935) is 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide is Cc1cc2nc(-c3ccccc3)cc(Nc3ccc(C(=O)N(C)CCc4ccccc4)cc3)n2n1.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(-c3ccccc3)nc2c1Br.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCC[C@@H]3CO)nc2c1Br.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCC[C@H]3CO)nc2c1Br.
What is the InChIKey of 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide?
The InChIKey is FLOVQAXSBMFYGM-OSGJGRGGSA-N. The full InChI is InChI=1S/C29H27N5O.C21H20BrN5O2S.2C20H25BrN6O3S/c1-21-19-27-31-26(23-11-7-4-8-12-23)20-28(34(27)32-21)30-25-15-13-24(14-16-25)29(35)33(2)18-17-22-9-5-3-6-10-22;1-14-20(22)21-24-18(15-7-5-4-6-8-15)13-19(27(21)25-14)23-16-9-11-17(12-10-16)30(28,29)26(2)3;2*1-13-19(21)20-23-17(26-10-4-5-15(26)12-28)11-18(27(20)24-13)22-14-6-8-16(9-7-14)31(29,30)25(2)3/h3-16,19-20,30H,17-18H2,1-2H3;4-13,23H,1-3H3;2*6-9,11,15,22,28H,4-5,10,12H2,1-3H3/t;;2*15-/m..10/s1.
What are the key properties of 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide?
4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide has a molecular weight of 1966.82 g/mol, XLogP of 15.73, 24 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 158068935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).