3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C29H30FN7O3S — CID 72694337

About 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694337) has the molecular formula C29H30FN7O3S and a molecular weight of 575.67 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 72694337
• Molecular Formula: C29H30FN7O3S
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.21
• IUPAC Name: 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C29H30FN7O3S/c1-19-32-16-25(41-19)17-39-23-13-21(30)14-24(15-23)40-22-5-3-20(4-6-22)27-26-28(31)33-18-34-29(26)37(35-27)8-2-7-36-9-11-38-12-10-36/h3-6,13-16,18H,2,7-12,17H2,1H3,(H2,31,33,34)
• InChIKey: HSDFGPUZFIUFTR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694337) is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.

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

The InChIKey is HSDFGPUZFIUFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3S/c1-19-32-16-25(41-19)17-39-23-13-21(30)14-24(15-23)40-22-5-3-20(4-6-22)27-26-28(31)33-18-34-29(26)37(35-27)8-2-7-36-9-11-38-12-10-36/h3-6,13-16,18H,2,7-12,17H2,1H3,(H2,31,33,34).

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

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 575.67 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).