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

C99H116BClN14O13 — CID 157427658

IUPACtert-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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid
SMILESCC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.COc1ccccc1-c1cc(N(CCc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)OC(C)(C)C)n2ncc(C(C)C)c2n1.COc1ccccc1-c1cc(NCCC2=CCc3ccccc32)n2ncc(C(C)C)c2n1.COc1ccccc1B(O)O
InChIInChI=1S/C36H43N5O5.C29H36ClN5O4.C27H28N4O.C7H9BO3/c1-23(2)27-21-37-41-31(20-28(38-32(27)41)26-15-11-13-17-30(26)44-9)39(33(42)45-35(3,4)5)19-18-24-22-40(34(43)46-36(6,7)8)29-16-12-10-14-25(24)29;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;1-18(2)23-17-29-31-26(28-15-14-20-13-12-19-8-4-5-9-21(19)20)16-24(30-27(23)31)22-10-6-7-11-25(22)32-3;1-11-7-5-3-2-4-6(7)8(9)10/h10-17,20-23H,18-19H2,1-9H3;9-12,15-18H,13-14H2,1-8H3;4-11,13,16-18,28H,12,14-15H2,1-3H3;2-5,9-10H,1H3
InChIKeyBQDOLDPOELSJMN-UHFFFAOYSA-N
MW1756.37 g/mol
LogP20.82
Rot. Bonds21

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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic 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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid (PubChem CID 157427658) has the molecular formula C99H116BClN14O13 and a molecular weight of 1756.37 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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid.

Molecular Properties

Compound Nametert-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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid
PubChem CID157427658
Molecular FormulaC99H116BClN14O13
Molecular Weight1756.37 g/mol
Exact Mass1754.86
IUPAC Nametert-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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid
SMILESCC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.COc1ccccc1-c1cc(N(CCc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)OC(C)(C)C)n2ncc(C(C)C)c2n1.COc1ccccc1-c1cc(NCCC2=CCc3ccccc32)n2ncc(C(C)C)c2n1.COc1ccccc1B(O)O
InChIInChI=1S/C36H43N5O5.C29H36ClN5O4.C27H28N4O.C7H9BO3/c1-23(2)27-21-37-41-31(20-28(38-32(27)41)26-15-11-13-17-30(26)44-9)39(33(42)45-35(3,4)5)19-18-24-22-40(34(43)46-36(6,7)8)29-16-12-10-14-25(24)29;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;1-18(2)23-17-29-31-26(28-15-14-20-13-12-19-8-4-5-9-21(19)20)16-24(30-27(23)31)22-10-6-7-11-25(22)32-3;1-11-7-5-3-2-4-6(7)8(9)10/h10-17,20-23H,18-19H2,1-9H3;9-12,15-18H,13-14H2,1-8H3;4-11,13,16-18,28H,12,14-15H2,1-3H3;2-5,9-10H,1H3
InChIKeyBQDOLDPOELSJMN-UHFFFAOYSA-N
XLogP20.82
TPSA292.29 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms128
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.37
LogP ≤ 520.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid with MolForge

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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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic 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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid (CID 157427658) 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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic 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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic 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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid is CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.COc1ccccc1-c1cc(N(CCc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)OC(C)(C)C)n2ncc(C(C)C)c2n1.COc1ccccc1-c1cc(NCCC2=CCc3ccccc32)n2ncc(C(C)C)c2n1.COc1ccccc1B(O)O.
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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid?
The InChIKey is BQDOLDPOELSJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O5.C29H36ClN5O4.C27H28N4O.C7H9BO3/c1-23(2)27-21-37-41-31(20-28(38-32(27)41)26-15-11-13-17-30(26)44-9)39(33(42)45-35(3,4)5)19-18-24-22-40(34(43)46-36(6,7)8)29-16-12-10-14-25(24)29;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;1-18(2)23-17-29-31-26(28-15-14-20-13-12-19-8-4-5-9-21(19)20)16-24(30-27(23)31)22-10-6-7-11-25(22)32-3;1-11-7-5-3-2-4-6(7)8(9)10/h10-17,20-23H,18-19H2,1-9H3;9-12,15-18H,13-14H2,1-8H3;4-11,13,16-18,28H,12,14-15H2,1-3H3;2-5,9-10H,1H3.
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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic 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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid has a molecular weight of 1756.37 g/mol, XLogP of 20.82, 21 rotatable bonds, 3 hydrogen bond donors, and 25 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-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;N-[2-(3H-inden-1-yl)ethyl]-5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;(2-methoxyphenyl)boronic acid is sourced from PubChem (CID 157427658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).