tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid

C96H110BClN20O10 — CID 160622739

About tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid

tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid (PubChem CID 160622739) has the molecular formula C96H110BClN20O10 and a molecular weight of 1750.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid
• PubChem CID: 160622739
• Molecular Formula: C96H110BClN20O10
• Molecular Weight: 1750.33 g/mol
• Exact Mass: 1748.85
• IUPAC Name: tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid
• SMILES: CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)cc(-c3cncnc3)nc12.CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)cc(Cl)nc12.CC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)cc(-c3cncnc3)nc12.OB(O)c1cncnc1
• InChI: InChI=1S/C35H41N7O4.C31H38ClN5O4.C26H26N6.C4H5BN2O2/c1-21(2)26-19-38-42-30(16-27(39-31(26)42)22-17-36-20-37-18-22)40(32(43)45-34(3,4)5)23-13-14-29-25(15-23)24-11-9-10-12-28(24)41(29)33(44)46-35(6,7)8;1-18(2)22-17-33-37-26(16-25(32)34-27(22)37)35(28(38)40-30(3,4)5)19-13-14-24-21(15-19)20-11-9-10-12-23(20)36(24)29(39)41-31(6,7)8;1-16(2)23-14-29-32-25(11-24(31-26(23)32)19-12-27-15-28-13-19)30-20-8-7-18-9-17-5-3-4-6-21(17)22(18)10-20;8-5(9)4-1-6-3-7-2-4/h9-12,16-21,23H,13-15H2,1-8H3;9-12,16-19H,13-15H2,1-8H3;3-6,11-16,20,30H,7-10H2,1-2H3;1-3,8-9H/t23-;19-;20-;/m111./s1
• InChIKey: RGXHNNPFTJYZHY-XDFODEFASA-N
• XLogP: 18.33
• TPSA: 341.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.33
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid?

The IUPAC name of tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid (CID 160622739) is tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid.

What is the SMILES notation for tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid?

The canonical SMILES for tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid is CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)cc(-c3cncnc3)nc12.CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)cc(Cl)nc12.CC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)cc(-c3cncnc3)nc12.OB(O)c1cncnc1.

What is the InChIKey of tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid?

The InChIKey is RGXHNNPFTJYZHY-XDFODEFASA-N. The full InChI is InChI=1S/C35H41N7O4.C31H38ClN5O4.C26H26N6.C4H5BN2O2/c1-21(2)26-19-38-42-30(16-27(39-31(26)42)22-17-36-20-37-18-22)40(32(43)45-34(3,4)5)23-13-14-29-25(15-23)24-11-9-10-12-28(24)41(29)33(44)46-35(6,7)8;1-18(2)22-17-33-37-26(16-25(32)34-27(22)37)35(28(38)40-30(3,4)5)19-13-14-24-21(15-19)20-11-9-10-12-23(20)36(24)29(39)41-31(6,7)8;1-16(2)23-14-29-32-25(11-24(31-26(23)32)19-12-27-15-28-13-19)30-20-8-7-18-9-17-5-3-4-6-21(17)22(18)10-20;8-5(9)4-1-6-3-7-2-4/h9-12,16-21,23H,13-15H2,1-8H3;9-12,16-19H,13-15H2,1-8H3;3-6,11-16,20,30H,7-10H2,1-2H3;1-3,8-9H/t23-;19-;20-;/m111./s1.

What are the key properties of tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid?

tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid has a molecular weight of 1750.33 g/mol, XLogP of 18.33, 12 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;3-propan-2-yl-5-pyrimidin-5-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 160622739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).