tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid

C50H64BClN10O12 — CID 159988311

About tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid

tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid (PubChem CID 159988311) has the molecular formula C50H64BClN10O12 and a molecular weight of 1043.38 g/mol. Its IUPAC name is tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid
• PubChem CID: 159988311
• Molecular Formula: C50H64BClN10O12
• Molecular Weight: 1043.38 g/mol
• Exact Mass: 1042.45
• IUPAC Name: tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)N1CC(COc2nc(-c3ccc(O)cc3)nc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC(COc2nc(Cl)nc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)cc1
• InChI: InChI=1S/C25H31N5O5.C19H26ClN5O4.C6H7BO3/c1-25(2,3)35-24(32)29-13-16(14-29)15-34-23-19-12-26-30(20-6-4-5-11-33-20)22(19)27-21(28-23)17-7-9-18(31)10-8-17;1-19(2,3)29-18(26)24-9-12(10-24)11-28-16-13-8-21-25(14-6-4-5-7-27-14)15(13)22-17(20)23-16;8-6-3-1-5(2-4-6)7(9)10/h7-10,12,16,20,31H,4-6,11,13-15H2,1-3H3;8,12,14H,4-7,9-11H2,1-3H3;1-4,8-10H
• InChIKey: OGPQXCUSNIQZSK-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 264.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.38
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid?

The IUPAC name of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid (CID 159988311) is tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid.

What is the SMILES notation for tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid?

The canonical SMILES for tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid is CC(C)(C)OC(=O)N1CC(COc2nc(-c3ccc(O)cc3)nc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC(COc2nc(Cl)nc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)cc1.

What is the InChIKey of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid?

The InChIKey is OGPQXCUSNIQZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5.C19H26ClN5O4.C6H7BO3/c1-25(2,3)35-24(32)29-13-16(14-29)15-34-23-19-12-26-30(20-6-4-5-11-33-20)22(19)27-21(28-23)17-7-9-18(31)10-8-17;1-19(2,3)29-18(26)24-9-12(10-24)11-28-16-13-8-21-25(14-6-4-5-7-27-14)15(13)22-17(20)23-16;8-6-3-1-5(2-4-6)7(9)10/h7-10,12,16,20,31H,4-6,11,13-15H2,1-3H3;8,12,14H,4-7,9-11H2,1-3H3;1-4,8-10H.

What are the key properties of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid?

tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid has a molecular weight of 1043.38 g/mol, XLogP of 6.64, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid is sourced from PubChem (CID 159988311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).