2-[4-amino-3-[2-fluoro-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

C25H22F2N6O4S — CID 72694535

About 2-[4-amino-3-[2-fluoro-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-[2-fluoro-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 72694535) has the molecular formula C25H22F2N6O4S and a molecular weight of 540.55 g/mol. Its IUPAC name is 2-[4-amino-3-[2-fluoro-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-[2-fluoro-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: 72694535
• Molecular Formula: C25H22F2N6O4S
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.14
• IUPAC Name: 2-[4-amino-3-[2-fluoro-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)c(F)c3)c2)s1
• InChI: InChI=1S/C25H22F2N6O4S/c1-13-29-8-19(38-13)11-36-17-4-14(26)5-18(6-17)37-16-2-3-20(21(27)7-16)23-22-24(28)30-12-31-25(22)33(32-23)15(9-34)10-35/h2-8,12,15,34-35H,9-11H2,1H3,(H2,28,30,31)
• InChIKey: SUOBFEMTVGSMHD-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 141.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[2-fluoro-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-[2-fluoro-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 72694535) is 2-[4-amino-3-[2-fluoro-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-[2-fluoro-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-[2-fluoro-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)c(F)c3)c2)s1.

What is the InChIKey of 2-[4-amino-3-[2-fluoro-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 SUOBFEMTVGSMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O4S/c1-13-29-8-19(38-13)11-36-17-4-14(26)5-18(6-17)37-16-2-3-20(21(27)7-16)23-22-24(28)30-12-31-25(22)33(32-23)15(9-34)10-35/h2-8,12,15,34-35H,9-11H2,1H3,(H2,28,30,31).

What are the key properties of 2-[4-amino-3-[2-fluoro-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-[2-fluoro-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 540.55 g/mol, XLogP of 4.02, 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-[2-fluoro-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 72694535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).