3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H18ClFN6O — CID 130431683

IUPAC3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1ccc(F)c(Cl)c1)nn2CC1CCNCC1
InChIInChI=1S/C17H18ClFN6O/c18-12-7-11(1-2-13(12)19)26-17-14-15(20)22-9-23-16(14)25(24-17)8-10-3-5-21-6-4-10/h1-2,7,9-10,21H,3-6,8H2,(H2,20,22,23)
InChIKeyNNQNLIXHDLUEKW-UHFFFAOYSA-N
MW376.82 g/mol
LogP2.99
Rot. Bonds4

About 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431683) has the molecular formula C17H18ClFN6O and a molecular weight of 376.82 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431683
Molecular FormulaC17H18ClFN6O
Molecular Weight376.82 g/mol
Exact Mass376.12
IUPAC Name3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1ccc(F)c(Cl)c1)nn2CC1CCNCC1
InChIInChI=1S/C17H18ClFN6O/c18-12-7-11(1-2-13(12)19)26-17-14-15(20)22-9-23-16(14)25(24-17)8-10-3-5-21-6-4-10/h1-2,7,9-10,21H,3-6,8H2,(H2,20,22,23)
InChIKeyNNQNLIXHDLUEKW-UHFFFAOYSA-N
XLogP2.99
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431683) is 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Oc1ccc(F)c(Cl)c1)nn2CC1CCNCC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NNQNLIXHDLUEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O/c18-12-7-11(1-2-13(12)19)26-17-14-15(20)22-9-23-16(14)25(24-17)8-10-3-5-21-6-4-10/h1-2,7,9-10,21H,3-6,8H2,(H2,20,22,23).
What are the key properties of 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 376.82 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).