3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol

C54H54BrFN14O5S — CID 159257393

About 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol

3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol (PubChem CID 159257393) has the molecular formula C54H54BrFN14O5S and a molecular weight of 1110.09 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol
• PubChem CID: 159257393
• Molecular Formula: C54H54BrFN14O5S
• Molecular Weight: 1110.09 g/mol
• Exact Mass: 1108.33
• IUPAC Name: 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.Nc1ncnc2c1c(-c1ccc(Br)cc1)nn2CCN1CCOCC1.Oc1cccc2cccnc12
• InChI: InChI=1S/C28H28FN7O3S.C17H19BrN6O.C9H7NO/c1-18-31-15-24(40-18)16-38-22-12-20(29)13-23(14-22)39-21-4-2-19(3-5-21)26-25-27(30)32-17-33-28(25)36(34-26)7-6-35-8-10-37-11-9-35;18-13-3-1-12(2-4-13)15-14-16(19)20-11-21-17(14)24(22-15)6-5-23-7-9-25-10-8-23;11-8-5-1-3-7-4-2-6-10-9(7)8/h2-5,12-15,17H,6-11,16H2,1H3,(H2,30,32,33);1-4,11H,5-10H2,(H2,19,20,21);1-6,11H
• InChIKey: KWBMTFRAWUUZIS-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 228.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.09
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol?

The IUPAC name of 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol (CID 159257393) is 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol.

What is the SMILES notation for 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol?

The canonical SMILES for 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.Nc1ncnc2c1c(-c1ccc(Br)cc1)nn2CCN1CCOCC1.Oc1cccc2cccnc12.

What is the InChIKey of 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol?

The InChIKey is KWBMTFRAWUUZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3S.C17H19BrN6O.C9H7NO/c1-18-31-15-24(40-18)16-38-22-12-20(29)13-23(14-22)39-21-4-2-19(3-5-21)26-25-27(30)32-17-33-28(25)36(34-26)7-6-35-8-10-37-11-9-35;18-13-3-1-12(2-4-13)15-14-16(19)20-11-21-17(14)24(22-15)6-5-23-7-9-25-10-8-23;11-8-5-1-3-7-4-2-6-10-9(7)8/h2-5,12-15,17H,6-11,16H2,1H3,(H2,30,32,33);1-4,11H,5-10H2,(H2,19,20,21);1-6,11H.

What are the key properties of 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol?

3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol has a molecular weight of 1110.09 g/mol, XLogP of 8.79, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol is sourced from PubChem (CID 159257393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).