ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate

C161H266BrClN22O22Si10 — CID 159216784

IUPACethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
SMILESCCOC(=O)C=C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.CCOC(C)=O.[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(C)c3n2)CC1.[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5CCC([2H])(C([2H])C(=O)OCC)CC5)nc34)cn2)c([2H])c1[2H]
InChIInChI=1S/C39H56BrN5O4Si2.C33H52ClN5O4Si2.C29H52N4O4Si2.C28H50N4O4Si2.C28H48N4O4Si2.C4H8O2/c1-8-49-35(46)24-29-14-16-31(17-15-29)37-36(40)39(44(27-47-20-22-50(2,3)4)28-48-21-23-51(5,6)7)45-38(43-37)33(26-42-45)32-18-19-34(41-25-32)30-12-10-9-11-13-30;1-8-43-32(40)19-25-9-11-26(12-10-25)29-20-31(39-33(37-29)28(22-36-39)27-13-14-30(34)35-21-27)38(23-41-15-17-44(2,3)4)24-42-16-18-45(5,6)7;1-9-37-28(34)18-24-10-12-25(13-11-24)26-19-27(33-29(31-26)23(2)20-30-33)32(21-35-14-16-38(3,4)5)22-36-15-17-39(6,7)8;2*1-8-36-28(33)19-23-9-11-24(12-10-23)25-20-27(32-26(30-25)13-14-29-32)31(21-34-15-17-37(2,3)4)22-35-16-18-38(5,6)7;1-3-6-4(2)5/h9-13,18-19,25-26,29,31H,8,14-17,20-24,27-28H2,1-7H3;13-14,20-22,25-26H,8-12,15-19,23-24H2,1-7H3;19-20,24-25H,9-18,21-22H2,1-8H3;13-14,20,23-24H,8-12,15-19,21-22H2,1-7H3;13-14,19-20,24H,8-12,15-18,21-22H2,1-7H3;3H2,1-2H3/b;;;;23-19-;/i9D,10D,11D,12D,13D,24D,29D;19D,25D;18D,24D;19D,23D;;
InChIKeyKREDYJCVCGBLRF-YFBGNSBJSA-N
MW3271.33 g/mol
LogP37.94
Rot. Bonds78

About ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate

ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (PubChem CID 159216784) has the molecular formula C161H266BrClN22O22Si10 and a molecular weight of 3271.33 g/mol. Its IUPAC name is ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate.

Molecular Properties

Compound Nameethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
PubChem CID159216784
Molecular FormulaC161H266BrClN22O22Si10
Molecular Weight3271.33 g/mol
Exact Mass3266.78
IUPAC Nameethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
SMILESCCOC(=O)C=C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.CCOC(C)=O.[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(C)c3n2)CC1.[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5CCC([2H])(C([2H])C(=O)OCC)CC5)nc34)cn2)c([2H])c1[2H]
InChIInChI=1S/C39H56BrN5O4Si2.C33H52ClN5O4Si2.C29H52N4O4Si2.C28H50N4O4Si2.C28H48N4O4Si2.C4H8O2/c1-8-49-35(46)24-29-14-16-31(17-15-29)37-36(40)39(44(27-47-20-22-50(2,3)4)28-48-21-23-51(5,6)7)45-38(43-37)33(26-42-45)32-18-19-34(41-25-32)30-12-10-9-11-13-30;1-8-43-32(40)19-25-9-11-26(12-10-25)29-20-31(39-33(37-29)28(22-36-39)27-13-14-30(34)35-21-27)38(23-41-15-17-44(2,3)4)24-42-16-18-45(5,6)7;1-9-37-28(34)18-24-10-12-25(13-11-24)26-19-27(33-29(31-26)23(2)20-30-33)32(21-35-14-16-38(3,4)5)22-36-15-17-39(6,7)8;2*1-8-36-28(33)19-23-9-11-24(12-10-23)25-20-27(32-26(30-25)13-14-29-32)31(21-34-15-17-37(2,3)4)22-35-16-18-38(5,6)7;1-3-6-4(2)5/h9-13,18-19,25-26,29,31H,8,14-17,20-24,27-28H2,1-7H3;13-14,20-22,25-26H,8-12,15-19,23-24H2,1-7H3;19-20,24-25H,9-18,21-22H2,1-8H3;13-14,20,23-24H,8-12,15-19,21-22H2,1-7H3;13-14,19-20,24H,8-12,15-18,21-22H2,1-7H3;3H2,1-2H3/b;;;;23-19-;/i9D,10D,11D,12D,13D,24D,29D;19D,25D;18D,24D;19D,23D;;
InChIKeyKREDYJCVCGBLRF-YFBGNSBJSA-N
XLogP37.94
TPSA443.03 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds78
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003271.33
LogP ≤ 537.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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'}

Analyze ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate with MolForge

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Related Compounds

5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate;methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate;methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate;methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate;methyl 2-[4-(bromomethyl)phenyl]acetate;methyl 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetate
CID 157113314
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;tributyl(ethenyl)stannane
CID 157164657
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;methane;tributyl(1-ethoxyethenyl)stannane
CID 157559401
2-Methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 157579769
2-Ethoxyprop-1-ene;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 157584507
Ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate;tributyl(1-ethoxyethenyl)stannane
CID 157721316
4-[7-Amino-6-bromo-3-[6-(4-chlorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 157750753
Ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
CID 157820098
1-Amino-3-[4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-one;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
CID 157887473
Tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 157920509
ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohex-3-ene-1-carboxylate;1-methyl-4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohex-3-ene-1-carboxylic acid
CID 157995394
2-[4-[7-Amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate
CID 158000111

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The IUPAC name of ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (CID 159216784) is ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate.
What is the SMILES notation for ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The canonical SMILES for ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is CCOC(=O)C=C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.CCOC(C)=O.[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(C)c3n2)CC1.[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5CCC([2H])(C([2H])C(=O)OCC)CC5)nc34)cn2)c([2H])c1[2H].
What is the InChIKey of ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The InChIKey is KREDYJCVCGBLRF-YFBGNSBJSA-N. The full InChI is InChI=1S/C39H56BrN5O4Si2.C33H52ClN5O4Si2.C29H52N4O4Si2.C28H50N4O4Si2.C28H48N4O4Si2.C4H8O2/c1-8-49-35(46)24-29-14-16-31(17-15-29)37-36(40)39(44(27-47-20-22-50(2,3)4)28-48-21-23-51(5,6)7)45-38(43-37)33(26-42-45)32-18-19-34(41-25-32)30-12-10-9-11-13-30;1-8-43-32(40)19-25-9-11-26(12-10-25)29-20-31(39-33(37-29)28(22-36-39)27-13-14-30(34)35-21-27)38(23-41-15-17-44(2,3)4)24-42-16-18-45(5,6)7;1-9-37-28(34)18-24-10-12-25(13-11-24)26-19-27(33-29(31-26)23(2)20-30-33)32(21-35-14-16-38(3,4)5)22-36-15-17-39(6,7)8;2*1-8-36-28(33)19-23-9-11-24(12-10-23)25-20-27(32-26(30-25)13-14-29-32)31(21-34-15-17-37(2,3)4)22-35-16-18-38(5,6)7;1-3-6-4(2)5/h9-13,18-19,25-26,29,31H,8,14-17,20-24,27-28H2,1-7H3;13-14,20-22,25-26H,8-12,15-19,23-24H2,1-7H3;19-20,24-25H,9-18,21-22H2,1-8H3;13-14,20,23-24H,8-12,15-19,21-22H2,1-7H3;13-14,19-20,24H,8-12,15-18,21-22H2,1-7H3;3H2,1-2H3/b;;;;23-19-;/i9D,10D,11D,12D,13D,24D,29D;19D,25D;18D,24D;19D,23D;;.
What are the key properties of ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate has a molecular weight of 3271.33 g/mol, XLogP of 37.94, 78 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is sourced from PubChem (CID 159216784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).