tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate

C86H138BrIN14O12Si4 — CID 158910335

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc23)cn1)C1CC1.CC(C)(C)OC(=O)N(c1ccc(Br)cn1)C1CC1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n1)C2
InChIInChI=1S/C43H69N7O6Si2.C30H52IN5O4Si2.C13H17BrN2O2/c1-42(2,3)55-40(51)48-33-16-17-34(48)24-31(23-33)36-25-38(47(28-53-19-21-57(7,8)9)29-54-20-22-58(10,11)12)50-39(46-36)35(27-45-50)30-13-18-37(44-26-30)49(32-14-15-32)41(52)56-43(4,5)6;1-30(2,3)40-29(37)35-23-10-11-24(35)17-22(16-23)26-18-27(36-28(33-26)25(31)19-32-36)34(20-38-12-14-41(4,5)6)21-39-13-15-42(7,8)9;1-13(2,3)18-12(17)16(10-5-6-10)11-7-4-9(14)8-15-11/h13,18,25-27,31-34H,14-17,19-24,28-29H2,1-12H3;18-19,22-24H,10-17,20-21H2,1-9H3;4,7-8,10H,5-6H2,1-3H3/t31?,33-,34+;22?,23-,24+;
InChIKeyJGOJIXYLPVNQIY-AEOAKCQUSA-N
MW1879.29 g/mol
LogP20.93
Rot. Bonds29

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate (PubChem CID 158910335) has the molecular formula C86H138BrIN14O12Si4 and a molecular weight of 1879.29 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate
PubChem CID158910335
Molecular FormulaC86H138BrIN14O12Si4
Molecular Weight1879.29 g/mol
Exact Mass1876.79
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc23)cn1)C1CC1.CC(C)(C)OC(=O)N(c1ccc(Br)cn1)C1CC1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n1)C2
InChIInChI=1S/C43H69N7O6Si2.C30H52IN5O4Si2.C13H17BrN2O2/c1-42(2,3)55-40(51)48-33-16-17-34(48)24-31(23-33)36-25-38(47(28-53-19-21-57(7,8)9)29-54-20-22-58(10,11)12)50-39(46-36)35(27-45-50)30-13-18-37(44-26-30)49(32-14-15-32)41(52)56-43(4,5)6;1-30(2,3)40-29(37)35-23-10-11-24(35)17-22(16-23)26-18-27(36-28(33-26)25(31)19-32-36)34(20-38-12-14-41(4,5)6)21-39-13-15-42(7,8)9;1-13(2,3)18-12(17)16(10-5-6-10)11-7-4-9(14)8-15-11/h13,18,25-27,31-34H,14-17,19-24,28-29H2,1-12H3;18-19,22-24H,10-17,20-21H2,1-9H3;4,7-8,10H,5-6H2,1-3H3/t31?,33-,34+;22?,23-,24+;
InChIKeyJGOJIXYLPVNQIY-AEOAKCQUSA-N
XLogP20.93
TPSA247.72 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001879.29
LogP ≤ 520.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-2-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294657
tert-butyl (5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-2-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68273481
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-2-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71115712
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89287420
tert-butyl (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89287421
Tert-butyl 3-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66584719
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66584758
Tert-butyl 4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 66584941
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294358
Tert-butyl 3-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 67294397
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294423
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294424

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate (CID 158910335) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc23)cn1)C1CC1.CC(C)(C)OC(=O)N(c1ccc(Br)cn1)C1CC1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate?
The InChIKey is JGOJIXYLPVNQIY-AEOAKCQUSA-N. The full InChI is InChI=1S/C43H69N7O6Si2.C30H52IN5O4Si2.C13H17BrN2O2/c1-42(2,3)55-40(51)48-33-16-17-34(48)24-31(23-33)36-25-38(47(28-53-19-21-57(7,8)9)29-54-20-22-58(10,11)12)50-39(46-36)35(27-45-50)30-13-18-37(44-26-30)49(32-14-15-32)41(52)56-43(4,5)6;1-30(2,3)40-29(37)35-23-10-11-24(35)17-22(16-23)26-18-27(36-28(33-26)25(31)19-32-36)34(20-38-12-14-41(4,5)6)21-39-13-15-42(7,8)9;1-13(2,3)18-12(17)16(10-5-6-10)11-7-4-9(14)8-15-11/h13,18,25-27,31-34H,14-17,19-24,28-29H2,1-12H3;18-19,22-24H,10-17,20-21H2,1-9H3;4,7-8,10H,5-6H2,1-3H3/t31?,33-,34+;22?,23-,24+;.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate?
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate has a molecular weight of 1879.29 g/mol, XLogP of 20.93, 29 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-(5-bromo-2-pyridinyl)-N-cyclopropylcarbamate is sourced from PubChem (CID 158910335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).