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

C18H21ClN6O — CID 52943394

IUPAC5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCC1CCCNC1
InChIInChI=1S/C18H21ClN6O/c19-13-4-3-12(8-14(13)26)16-15-17(20)22-10-23-18(15)25(24-16)7-5-11-2-1-6-21-9-11/h3-4,8,10-11,21,26H,1-2,5-7,9H2,(H2,20,22,23)
InChIKeyTXZDVQGUIJKUMP-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.82
Rot. Bonds4

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

5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (PubChem CID 52943394) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is 5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.

Molecular Properties

Compound Name5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
PubChem CID52943394
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC Name5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCC1CCCNC1
InChIInChI=1S/C18H21ClN6O/c19-13-4-3-12(8-14(13)26)16-15-17(20)22-10-23-18(15)25(24-16)7-5-11-2-1-6-21-9-11/h3-4,8,10-11,21,26H,1-2,5-7,9H2,(H2,20,22,23)
InChIKeyTXZDVQGUIJKUMP-UHFFFAOYSA-N
XLogP2.82
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.82
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-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The IUPAC name of 5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (CID 52943394) is 5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.
What is the SMILES notation for 5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The canonical SMILES for 5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCC1CCCNC1.
What is the InChIKey of 5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The InChIKey is TXZDVQGUIJKUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O/c19-13-4-3-12(8-14(13)26)16-15-17(20)22-10-23-18(15)25(24-16)7-5-11-2-1-6-21-9-11/h3-4,8,10-11,21,26H,1-2,5-7,9H2,(H2,20,22,23).
What are the key properties of 5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol has a molecular weight of 372.86 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is sourced from PubChem (CID 52943394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).