2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol

C25H23FN6O4S — CID 90075660

About 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol

2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol (PubChem CID 90075660) has the molecular formula C25H23FN6O4S and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol
• PubChem CID: 90075660
• Molecular Formula: C25H23FN6O4S
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CO)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C25H23FN6O4S/c1-14-28-9-21(37-14)12-35-19-6-16(26)7-20(8-19)36-18-4-2-15(3-5-18)23-22-24(27)29-13-30-25(22)32(31-23)17(10-33)11-34/h2-9,13,17,33-34H,10-12H2,1H3,(H2,27,29,30)
• InChIKey: JTJNMDFRMUXXCF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 141.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol?

The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol (CID 90075660) is 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol.

What is the SMILES notation for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol?

The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CO)c5ncnc(N)c45)cc3)c2)s1.

What is the InChIKey of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol?

The InChIKey is JTJNMDFRMUXXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O4S/c1-14-28-9-21(37-14)12-35-19-6-16(26)7-20(8-19)36-18-4-2-15(3-5-18)23-22-24(27)29-13-30-25(22)32(31-23)17(10-33)11-34/h2-9,13,17,33-34H,10-12H2,1H3,(H2,27,29,30).

What are the key properties of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol?

2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol has a molecular weight of 522.56 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 90075660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).