3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H18ClN5O2 — CID 130431673

IUPAC3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCOCC1
InChIInChI=1S/C17H18ClN5O2/c18-12-2-1-3-13(8-12)25-17-14-15(19)20-10-21-16(14)23(22-17)9-11-4-6-24-7-5-11/h1-3,8,10-11H,4-7,9H2,(H2,19,20,21)
InChIKeyJFMDHVAWBLYOTK-UHFFFAOYSA-N
MW359.82 g/mol
LogP3.28
Rot. Bonds4

About 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431673) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431673
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCOCC1
InChIInChI=1S/C17H18ClN5O2/c18-12-2-1-3-13(8-12)25-17-14-15(19)20-10-21-16(14)23(22-17)9-11-4-6-24-7-5-11/h1-3,8,10-11H,4-7,9H2,(H2,19,20,21)
InChIKeyJFMDHVAWBLYOTK-UHFFFAOYSA-N
XLogP3.28
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431673) is 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCOCC1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JFMDHVAWBLYOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c18-12-2-1-3-13(8-12)25-17-14-15(19)20-10-21-16(14)23(22-17)9-11-4-6-24-7-5-11/h1-3,8,10-11H,4-7,9H2,(H2,19,20,21).
What are the key properties of 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 359.82 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).