Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid

C₉₀H₁₀₄BClN₂₀O₁₀ — CID 161039106

About Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid

Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid (PubChem CID 161039106) has the molecular formula C₉₀H₁₀₄BClN₂₀O₁₀ and a molecular weight of 1672.22 g/mol. Its IUPAC name is tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid
• PubChem CID: 161039106
• Molecular Formula: C₉₀H₁₀₄BClN₂₀O₁₀
• Molecular Weight: 1672.22 g/mol
• Exact Mass: 1670.80
• IUPAC Name: tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid
• SMILES: CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cncnc3)nc12.CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(C)c1cnn2c(NCCC3=CCc4ccccc43)cc(-c3cncnc3)nc12.OB(O)c1cncnc1
• InChI: InChI=1S/C33H39N7O4.C29H36ClN5O4.C24H24N6.C4H5BN2O2/c1-21(2)25-18-36-40-28(15-26(37-29(25)40)23-16-34-20-35-17-23)38(30(41)43-32(3,4)5)14-13-22-19-39(31(42)44-33(6,7)8)27-12-10-9-11-24(22)27;1-18(2)21-16-31-35-24(15-23(30)32-25(21)35)33(26(36)38-28(3,4)5)14-13-19-17-34(27(37)39-29(6,7)8)22-12-10-9-11-20(19)22;1-16(2)21-14-28-30-23(11-22(29-24(21)30)19-12-25-15-26-13-19)27-10-9-18-8-7-17-5-3-4-6-20(17)18;8-5(9)4-1-6-3-7-2-4/h9-12,15-21H,13-14H2,1-8H3;9-12,15-18H,13-14H2,1-8H3;3-6,8,11-16,27H,7,9-10H2,1-2H3;1-3,8-9H
• InChIKey: UAQLXUJMYKFHIF-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 341.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.22
LogP ≤ 5	17.17
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 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid?

The IUPAC name of Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid (CID 161039106) is tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid.

What is the SMILES notation for Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid?

The canonical SMILES for Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid is CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cncnc3)nc12.CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(C)c1cnn2c(NCCC3=CCc4ccccc43)cc(-c3cncnc3)nc12.OB(O)c1cncnc1.

What is the InChIKey of Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid?

The InChIKey is UAQLXUJMYKFHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4.C29H36ClN5O4.C24H24N6.C4H5BN2O2/c1-21(2)25-18-36-40-28(15-26(37-29(25)40)23-16-34-20-35-17-23)38(30(41)43-32(3,4)5)14-13-22-19-39(31(42)44-33(6,7)8)27-12-10-9-11-24(22)27;1-18(2)21-16-31-35-24(15-23(30)32-25(21)35)33(26(36)38-28(3,4)5)14-13-19-17-34(27(37)39-29(6,7)8)22-12-10-9-11-20(19)22;1-16(2)21-14-28-30-23(11-22(29-24(21)30)19-12-25-15-26-13-19)27-10-9-18-8-7-17-5-3-4-6-20(17)18;8-5(9)4-1-6-3-7-2-4/h9-12,15-21H,13-14H2,1-8H3;9-12,15-18H,13-14H2,1-8H3;3-6,8,11-16,27H,7,9-10H2,1-2H3;1-3,8-9H.

What are the key properties of Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid?

Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid has a molecular weight of 1672.22 g/mol, XLogP of 17.17, 18 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-amine;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 161039106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161039106 — identifiers, structure, computed properties (public domain)

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