3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C47H50BrFN12O6S — CID 162176248

About 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162176248) has the molecular formula C47H50BrFN12O6S and a molecular weight of 1009.96 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 162176248
• Molecular Formula: C47H50BrFN12O6S
• Molecular Weight: 1009.96 g/mol
• Exact Mass: 1008.29
• IUPAC Name: 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CN(C)CC(=O)O.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.Nc1ncnc2c1c(-c1ccc(Br)cc1)nn2C1CCOCC1
• InChI: InChI=1S/C27H25FN6O3S.C16H16BrN5O.C4H9NO2/c1-16-30-13-23(38-16)14-36-21-10-18(28)11-22(12-21)37-20-4-2-17(3-5-20)25-24-26(29)31-15-32-27(24)34(33-25)19-6-8-35-9-7-19;17-11-3-1-10(2-4-11)14-13-15(18)19-9-20-16(13)22(21-14)12-5-7-23-8-6-12;1-5(2)3-4(6)7/h2-5,10-13,15,19H,6-9,14H2,1H3,(H2,29,31,32);1-4,9,12H,5-8H2,(H2,18,19,20);3H2,1-2H3,(H,6,7)
• InChIKey: ZOKZTJAYLBLUIM-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 229.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.96
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 162176248) is 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CN(C)CC(=O)O.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.Nc1ncnc2c1c(-c1ccc(Br)cc1)nn2C1CCOCC1.

What is the InChIKey of 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ZOKZTJAYLBLUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S.C16H16BrN5O.C4H9NO2/c1-16-30-13-23(38-16)14-36-21-10-18(28)11-22(12-21)37-20-4-2-17(3-5-20)25-24-26(29)31-15-32-27(24)34(33-25)19-6-8-35-9-7-19;17-11-3-1-10(2-4-11)14-13-15(18)19-9-20-16(13)22(21-14)12-5-7-23-8-6-12;1-5(2)3-4(6)7/h2-5,10-13,15,19H,6-9,14H2,1H3,(H2,29,31,32);1-4,9,12H,5-8H2,(H2,18,19,20);3H2,1-2H3,(H,6,7).

What are the key properties of 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1009.96 g/mol, XLogP of 8.52, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162176248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).