4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C71H82BCl3N22O5 — CID 159535740

About 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 159535740) has the molecular formula C71H82BCl3N22O5 and a molecular weight of 1440.76 g/mol. Its IUPAC name is 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 159535740
• Molecular Formula: C71H82BCl3N22O5
• Molecular Weight: 1440.76 g/mol
• Exact Mass: 1438.60
• IUPAC Name: 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC(C)n1ncc2c(-c3ccc(N)cc3)nc(Cl)nc21.CC(C)n1ncc2c(-c3ccc(N)cc3)nc(N3CCOCC3)nc21.CC(C)n1ncc2c(-c3ccc(N=C=O)cc3)nc(N3CCOCC3)nc21.CC(C)n1ncc2c(Cl)nc(Cl)nc21.CC1(C)OB(c2ccc(N)cc2)OC1(C)C
• InChI: InChI=1S/C19H20N6O2.C18H22N6O.C14H14ClN5.C12H18BNO2.C8H8Cl2N4/c1-13(2)25-18-16(11-21-25)17(14-3-5-15(6-4-14)20-12-26)22-19(23-18)24-7-9-27-10-8-24;1-12(2)24-17-15(11-20-24)16(13-3-5-14(19)6-4-13)21-18(22-17)23-7-9-25-10-8-23;1-8(2)20-13-11(7-17-20)12(18-14(15)19-13)9-3-5-10(16)6-4-9;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;1-4(2)14-7-5(3-11-14)6(9)12-8(10)13-7/h3-6,11,13H,7-10H2,1-2H3;3-6,11-12H,7-10,19H2,1-2H3;3-8H,16H2,1-2H3;5-8H,14H2,1-4H3;3-4H,1-2H3
• InChIKey: MDODHVRTJUIQQD-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 325.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.76
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 159535740) is 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)n1ncc2c(-c3ccc(N)cc3)nc(Cl)nc21.CC(C)n1ncc2c(-c3ccc(N)cc3)nc(N3CCOCC3)nc21.CC(C)n1ncc2c(-c3ccc(N=C=O)cc3)nc(N3CCOCC3)nc21.CC(C)n1ncc2c(Cl)nc(Cl)nc21.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.

What is the InChIKey of 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is MDODHVRTJUIQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2.C18H22N6O.C14H14ClN5.C12H18BNO2.C8H8Cl2N4/c1-13(2)25-18-16(11-21-25)17(14-3-5-15(6-4-14)20-12-26)22-19(23-18)24-7-9-27-10-8-24;1-12(2)24-17-15(11-20-24)16(13-3-5-14(19)6-4-13)21-18(22-17)23-7-9-25-10-8-23;1-8(2)20-13-11(7-17-20)12(18-14(15)19-13)9-3-5-10(16)6-4-9;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;1-4(2)14-7-5(3-11-14)6(9)12-8(10)13-7/h3-6,11,13H,7-10H2,1-2H3;3-6,11-12H,7-10,19H2,1-2H3;3-8H,16H2,1-2H3;5-8H,14H2,1-4H3;3-4H,1-2H3.

What are the key properties of 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1440.76 g/mol, XLogP of 12.96, 11 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 159535740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).