3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C29H26FN5O3 — CID 72694533

IUPAC3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4ccccc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C29H26FN5O3/c30-21-14-24(37-17-19-4-2-1-3-5-19)16-25(15-21)38-23-8-6-20(7-9-23)27-26-28(31)32-18-33-29(26)35(34-27)22-10-12-36-13-11-22/h1-9,14-16,18,22H,10-13,17H2,(H2,31,32,33)
InChIKeyJPKXLOHROVQJII-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.94
Rot. Bonds7

About 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694533) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694533
Molecular FormulaC29H26FN5O3
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Name3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4ccccc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C29H26FN5O3/c30-21-14-24(37-17-19-4-2-1-3-5-19)16-25(15-21)38-23-8-6-20(7-9-23)27-26-28(31)32-18-33-29(26)35(34-27)22-10-12-36-13-11-22/h1-9,14-16,18,22H,10-13,17H2,(H2,31,32,33)
InChIKeyJPKXLOHROVQJII-UHFFFAOYSA-N
XLogP5.94
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694533) is 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4ccccc4)c3)cc1)nn2C1CCOCC1.
What is the InChIKey of 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JPKXLOHROVQJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3/c30-21-14-24(37-17-19-4-2-1-3-5-19)16-25(15-21)38-23-8-6-20(7-9-23)27-26-28(31)32-18-33-29(26)35(34-27)22-10-12-36-13-11-22/h1-9,14-16,18,22H,10-13,17H2,(H2,31,32,33).
What are the key properties of 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 511.56 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).