5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol

C17H19ClN6O — CID 24905303

IUPAC5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNCC1
InChIInChI=1S/C17H19ClN6O/c18-12-2-1-11(7-13(12)25)15-14-16(19)21-9-22-17(14)24(23-15)8-10-3-5-20-6-4-10/h1-2,7,9-10,20,25H,3-6,8H2,(H2,19,21,22)
InChIKeyWXCKXLFOEBUZDO-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.43
Rot. Bonds3

About 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol

5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (PubChem CID 24905303) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.

Molecular Properties

Compound Name5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
PubChem CID24905303
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNCC1
InChIInChI=1S/C17H19ClN6O/c18-12-2-1-11(7-13(12)25)15-14-16(19)21-9-22-17(14)24(23-15)8-10-3-5-20-6-4-10/h1-2,7,9-10,20,25H,3-6,8H2,(H2,19,21,22)
InChIKeyWXCKXLFOEBUZDO-UHFFFAOYSA-N
XLogP2.43
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The IUPAC name of 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (CID 24905303) is 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.
What is the SMILES notation for 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The canonical SMILES for 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNCC1.
What is the InChIKey of 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The InChIKey is WXCKXLFOEBUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c18-12-2-1-11(7-13(12)25)15-14-16(19)21-9-22-17(14)24(23-15)8-10-3-5-20-6-4-10/h1-2,7,9-10,20,25H,3-6,8H2,(H2,19,21,22).
What are the key properties of 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol has a molecular weight of 358.83 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is sourced from PubChem (CID 24905303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).