4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide

C18H22BrN7O2S — CID 156539162

IUPAC4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCn1nc(Br)c2c(NCc3ccc(S(N)(=O)=O)cc3)nc(N3CCCCC3)nc21
InChIInChI=1S/C18H22BrN7O2S/c1-25-17-14(15(19)24-25)16(22-18(23-17)26-9-3-2-4-10-26)21-11-12-5-7-13(8-6-12)29(20,27)28/h5-8H,2-4,9-11H2,1H3,(H2,20,27,28)(H,21,22,23)
InChIKeyNBOYPTHIPVNYBL-UHFFFAOYSA-N
MW480.39 g/mol
LogP2.38
Rot. Bonds5

About 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide

4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 156539162) has the molecular formula C18H22BrN7O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
PubChem CID156539162
Molecular FormulaC18H22BrN7O2S
Molecular Weight480.39 g/mol
Exact Mass479.07
IUPAC Name4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCn1nc(Br)c2c(NCc3ccc(S(N)(=O)=O)cc3)nc(N3CCCCC3)nc21
InChIInChI=1S/C18H22BrN7O2S/c1-25-17-14(15(19)24-25)16(22-18(23-17)26-9-3-2-4-10-26)21-11-12-5-7-13(8-6-12)29(20,27)28/h5-8H,2-4,9-11H2,1H3,(H2,20,27,28)(H,21,22,23)
InChIKeyNBOYPTHIPVNYBL-UHFFFAOYSA-N
XLogP2.38
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 134712640
[4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060966
4-[[(1-methyl-6-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-4-yl)amino]methyl]benzenesulfonamide
CID 156539257
4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156539557
4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 156539601
4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112922508
(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155550218
4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide
CID 112955931
4-[[(4-methyl-3-oxopyrazin-2-yl)amino]methyl]benzenesulfonamide
CID 62939908
N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
CID 68721936
4-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]benzenesulfonamide
CID 114448052
4-[[(6-bromo-2-pyridinyl)amino]methyl]benzenesulfonamide
CID 106192569

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide (CID 156539162) is 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide is Cn1nc(Br)c2c(NCc3ccc(S(N)(=O)=O)cc3)nc(N3CCCCC3)nc21.
What is the InChIKey of 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is NBOYPTHIPVNYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN7O2S/c1-25-17-14(15(19)24-25)16(22-18(23-17)26-9-3-2-4-10-26)21-11-12-5-7-13(8-6-12)29(20,27)28/h5-8H,2-4,9-11H2,1H3,(H2,20,27,28)(H,21,22,23).
What are the key properties of 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 480.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 156539162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).