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

C25H23FN6O3S — CID 72695154

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

3-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol (PubChem CID 72695154) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
• PubChem CID: 72695154
• Molecular Formula: C25H23FN6O3S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.15
• IUPAC Name: 3-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCO)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C25H23FN6O3S/c1-15-28-12-21(36-15)13-34-19-9-17(26)10-20(11-19)35-18-5-3-16(4-6-18)23-22-24(27)29-14-30-25(22)32(31-23)7-2-8-33/h3-6,9-12,14,33H,2,7-8,13H2,1H3,(H2,27,29,30)
• InChIKey: BQXNQJJWRBRERY-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 121.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol (CID 72695154) is 3-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol.

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

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

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

The InChIKey is BQXNQJJWRBRERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-15-28-12-21(36-15)13-34-19-9-17(26)10-20(11-19)35-18-5-3-16(4-6-18)23-22-24(27)29-14-30-25(22)32(31-23)7-2-8-33/h3-6,9-12,14,33H,2,7-8,13H2,1H3,(H2,27,29,30).

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

3-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol has a molecular weight of 506.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol is sourced from PubChem (CID 72695154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).