N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

C16H22N8O2S — CID 54577338

IUPACN-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(S(C)(=O)=O)C4)c3n2)cn1
InChIInChI=1S/C16H22N8O2S/c1-22-11-14(8-18-22)20-16-17-6-13-7-19-24(15(13)21-16)10-12-4-3-5-23(9-12)27(2,25)26/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,20,21)
InChIKeyMMCCJXHWSZKWCB-UHFFFAOYSA-N
MW390.47 g/mol
LogP0.98
Rot. Bonds5

About N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 54577338) has the molecular formula C16H22N8O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID54577338
Molecular FormulaC16H22N8O2S
Molecular Weight390.47 g/mol
Exact Mass390.16
IUPAC NameN-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(S(C)(=O)=O)C4)c3n2)cn1
InChIInChI=1S/C16H22N8O2S/c1-22-11-14(8-18-22)20-16-17-6-13-7-19-24(15(13)21-16)10-12-4-3-5-23(9-12)27(2,25)26/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,20,21)
InChIKeyMMCCJXHWSZKWCB-UHFFFAOYSA-N
XLogP0.98
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 54577338) is N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is Cn1cc(Nc2ncc3cnn(CC4CCCN(S(C)(=O)=O)C4)c3n2)cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is MMCCJXHWSZKWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O2S/c1-22-11-14(8-18-22)20-16-17-6-13-7-19-24(15(13)21-16)10-12-4-3-5-23(9-12)27(2,25)26/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,20,21).
What are the key properties of N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 390.47 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 54577338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).