2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid

C16H23ClN6O2 — CID 155165989

IUPAC2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
SMILESCc1[nH]nc2nc(Cl)nc(NC3CCCN(C(=O)O)C3C(C)(C)C)c12
InChIInChI=1S/C16H23ClN6O2/c1-8-10-12(19-14(17)20-13(10)22-21-8)18-9-6-5-7-23(15(24)25)11(9)16(2,3)4/h9,11H,5-7H2,1-4H3,(H,24,25)(H2,18,19,20,21,22)
InChIKeyYSWASFSWQMOZKD-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.28
Rot. Bonds2

About 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid

2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid (PubChem CID 155165989) has the molecular formula C16H23ClN6O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
PubChem CID155165989
Molecular FormulaC16H23ClN6O2
Molecular Weight366.85 g/mol
Exact Mass366.16
IUPAC Name2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
SMILESCc1[nH]nc2nc(Cl)nc(NC3CCCN(C(=O)O)C3C(C)(C)C)c12
InChIInChI=1S/C16H23ClN6O2/c1-8-10-12(19-14(17)20-13(10)22-21-8)18-9-6-5-7-23(15(24)25)11(9)16(2,3)4/h9,11H,5-7H2,1-4H3,(H,24,25)(H2,18,19,20,21,22)
InChIKeyYSWASFSWQMOZKD-UHFFFAOYSA-N
XLogP3.28
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid (CID 155165989) is 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid is Cc1[nH]nc2nc(Cl)nc(NC3CCCN(C(=O)O)C3C(C)(C)C)c12.
What is the InChIKey of 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
The InChIKey is YSWASFSWQMOZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O2/c1-8-10-12(19-14(17)20-13(10)22-21-8)18-9-6-5-7-23(15(24)25)11(9)16(2,3)4/h9,11H,5-7H2,1-4H3,(H,24,25)(H2,18,19,20,21,22).
What are the key properties of 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155165989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).