3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C29H27FN6O4 — CID 72694941

IUPAC3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)c[n+]1[O-]
InChIInChI=1S/C29H27FN6O4/c1-18-2-3-19(15-35(18)37)16-39-24-12-21(30)13-25(14-24)40-23-6-4-20(5-7-23)27-26-28(31)32-17-33-29(26)36(34-27)22-8-10-38-11-9-22/h2-7,12-15,17,22H,8-11,16H2,1H3,(H2,31,32,33)
InChIKeyBOFBXLYBWGWBQP-UHFFFAOYSA-N
MW542.57 g/mol
LogP4.88
Rot. Bonds7

About 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694941) has the molecular formula C29H27FN6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694941
Molecular FormulaC29H27FN6O4
Molecular Weight542.57 g/mol
Exact Mass542.21
IUPAC Name3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)c[n+]1[O-]
InChIInChI=1S/C29H27FN6O4/c1-18-2-3-19(15-35(18)37)16-39-24-12-21(30)13-25(14-24)40-23-6-4-20(5-7-23)27-26-28(31)32-17-33-29(26)36(34-27)22-8-10-38-11-9-22/h2-7,12-15,17,22H,8-11,16H2,1H3,(H2,31,32,33)
InChIKeyBOFBXLYBWGWBQP-UHFFFAOYSA-N
XLogP4.88
TPSA124.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694941) is 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)c[n+]1[O-].
What is the InChIKey of 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BOFBXLYBWGWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-18-2-3-19(15-35(18)37)16-39-24-12-21(30)13-25(14-24)40-23-6-4-20(5-7-23)27-26-28(31)32-17-33-29(26)36(34-27)22-8-10-38-11-9-22/h2-7,12-15,17,22H,8-11,16H2,1H3,(H2,31,32,33).
What are the key properties of 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 542.57 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).