4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

C20H25BrN6O3S — CID 11533558

IUPAC4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCC[C@@H]3CO)nc2c1Br
InChIInChI=1S/C20H25BrN6O3S/c1-13-19(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/h6-9,11,15,22,28H,4-5,10,12H2,1-3H3/t15-/m1/s1
InChIKeyWMTNLJOUFRKYCO-OAHLLOKOSA-N
MW509.43 g/mol
LogP2.76
Rot. Bonds6

About 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-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 11533558) has the molecular formula C20H25BrN6O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is 4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID11533558
Molecular FormulaC20H25BrN6O3S
Molecular Weight509.43 g/mol
Exact Mass508.09
IUPAC Name4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCC[C@@H]3CO)nc2c1Br
InChIInChI=1S/C20H25BrN6O3S/c1-13-19(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/h6-9,11,15,22,28H,4-5,10,12H2,1-3H3/t15-/m1/s1
InChIKeyWMTNLJOUFRKYCO-OAHLLOKOSA-N
XLogP2.76
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

[1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 157215602
4-[(3-cyano-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;ethane
CID 143251460
4-[(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 11719694
4-[(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 58662247
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941189
[1-[7-(3,4-difluorophenyl)-2-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932849
6-[3-(hydroxymethyl)morpholin-4-yl]-N,N-dimethylpyridine-3-sulfonamide
CID 103341245
[(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 66635749
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
[1-(6-amino-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80794639
[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 170129091

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 11533558) is 4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCC[C@@H]3CO)nc2c1Br.
What is the InChIKey of 4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WMTNLJOUFRKYCO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25BrN6O3S/c1-13-19(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/h6-9,11,15,22,28H,4-5,10,12H2,1-3H3/t15-/m1/s1.
What are the key properties of 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-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 509.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 11533558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).