1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride

C59H59ClF2N16O6 — CID 159956465

About 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride

1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride (PubChem CID 159956465) has the molecular formula C59H59ClF2N16O6 and a molecular weight of 1161.68 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride
• PubChem CID: 159956465
• Molecular Formula: C59H59ClF2N16O6
• Molecular Weight: 1161.68 g/mol
• Exact Mass: 1160.45
• IUPAC Name: 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5CN(C(=O)OC(C)(C)C)C5)c5ncnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5CNC5)c5ncnc(N)c45)cc3)c2)cn1.Cl
• InChI: InChI=1S/C32H33FN8O4.C27H25FN8O2.ClH/c1-19-35-12-20(13-36-19)17-43-25-9-23(33)10-26(11-25)44-24-7-5-22(6-8-24)28-27-29(34)37-18-38-30(27)41(39-28)16-21-14-40(15-21)31(42)45-32(2,3)4;1-16-31-11-18(12-32-16)14-37-22-6-20(28)7-23(8-22)38-21-4-2-19(3-5-21)25-24-26(29)33-15-34-27(24)36(35-25)13-17-9-30-10-17;/h5-13,18,21H,14-17H2,1-4H3,(H2,34,37,38);2-8,11-12,15,17,30H,9-10,13-14H2,1H3,(H2,29,33,34);1H
• InChIKey: TWSAPGDYVAFRDV-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 269.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.68
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride?

The IUPAC name of 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride (CID 159956465) is 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride.

What is the SMILES notation for 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride?

The canonical SMILES for 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5CN(C(=O)OC(C)(C)C)C5)c5ncnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5CNC5)c5ncnc(N)c45)cc3)c2)cn1.Cl.

What is the InChIKey of 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride?

The InChIKey is TWSAPGDYVAFRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O4.C27H25FN8O2.ClH/c1-19-35-12-20(13-36-19)17-43-25-9-23(33)10-26(11-25)44-24-7-5-22(6-8-24)28-27-29(34)37-18-38-30(27)41(39-28)16-21-14-40(15-21)31(42)45-32(2,3)4;1-16-31-11-18(12-32-16)14-37-22-6-20(28)7-23(8-22)38-21-4-2-19(3-5-21)25-24-26(29)33-15-34-27(24)36(35-25)13-17-9-30-10-17;/h5-13,18,21H,14-17H2,1-4H3,(H2,34,37,38);2-8,11-12,15,17,30H,9-10,13-14H2,1H3,(H2,29,33,34);1H.

What are the key properties of 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride?

1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride has a molecular weight of 1161.68 g/mol, XLogP of 9.88, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-3-ylmethyl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl 3-[[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 159956465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).