3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

C16H17ClN6O — CID 59633771

IUPAC3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2C1CCNCC1
InChIInChI=1S/C16H17ClN6O/c17-10-2-1-3-12(8-10)24-16-13-14(18)20-9-21-15(13)23(22-16)11-4-6-19-7-5-11/h1-3,8-9,11,19H,4-7H2,(H2,18,20,21)
InChIKeyRXTNNBVYYFNHRV-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.78
Rot. Bonds3

About 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633771) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633771
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2C1CCNCC1
InChIInChI=1S/C16H17ClN6O/c17-10-2-1-3-12(8-10)24-16-13-14(18)20-9-21-15(13)23(22-16)11-4-6-19-7-5-11/h1-3,8-9,11,19H,4-7H2,(H2,18,20,21)
InChIKeyRXTNNBVYYFNHRV-UHFFFAOYSA-N
XLogP2.78
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 59633771) is 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2C1CCNCC1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RXTNNBVYYFNHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c17-10-2-1-3-12(8-10)24-16-13-14(18)20-9-21-15(13)23(22-16)11-4-6-19-7-5-11/h1-3,8-9,11,19H,4-7H2,(H2,18,20,21).
What are the key properties of 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 344.81 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).