1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane

C86H139BrF6N10O8Si4Sn — CID 161019612

IUPAC1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn12
InChIInChI=1S/C37H56F3N5O4Si2.C33H49BrF3N5O3Si2.C4H7O.3C4H9.Sn/c1-9-49-25(2)32-33(29-19-26-10-11-27(18-26)20-29)43-35-30(28-12-13-31(41-21-28)34(46)37(38,39)40)22-42-45(35)36(32)44(23-47-14-16-50(3,4)5)24-48-15-17-51(6,7)8;1-46(2,3)13-11-44-20-41(21-45-12-14-47(4,5)6)32-28(34)29(25-16-22-7-8-23(15-22)17-25)40-31-26(19-39-42(31)32)24-9-10-27(38-18-24)30(43)33(35,36)37;1-3-5-4-2;3*1-3-4-2;/h12-13,21-22,26-27,29,34,46H,2,9-11,14-20,23-24H2,1,3-8H3;9-10,18-19,22-23,25,30,43H,7-8,11-17,20-21H2,1-6H3;1,4H2,2H3;3*1,3-4H2,2H3;/t26-,27+,29?,34?;22-,23+,25?,30?;;;;;
InChIKeyTYEPJYHGWUHPHO-JBLFQVDNSA-N
MW1866.07 g/mol
LogP23.92
Rot. Bonds43

About 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane

1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane (PubChem CID 161019612) has the molecular formula C86H139BrF6N10O8Si4Sn and a molecular weight of 1866.07 g/mol. Its IUPAC name is 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane
PubChem CID161019612
Molecular FormulaC86H139BrF6N10O8Si4Sn
Molecular Weight1866.07 g/mol
Exact Mass1864.80
IUPAC Name1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn12
InChIInChI=1S/C37H56F3N5O4Si2.C33H49BrF3N5O3Si2.C4H7O.3C4H9.Sn/c1-9-49-25(2)32-33(29-19-26-10-11-27(18-26)20-29)43-35-30(28-12-13-31(41-21-28)34(46)37(38,39)40)22-42-45(35)36(32)44(23-47-14-16-50(3,4)5)24-48-15-17-51(6,7)8;1-46(2,3)13-11-44-20-41(21-45-12-14-47(4,5)6)32-28(34)29(25-16-22-7-8-23(15-22)17-25)40-31-26(19-39-42(31)32)24-9-10-27(38-18-24)30(43)33(35,36)37;1-3-5-4-2;3*1-3-4-2;/h12-13,21-22,26-27,29,34,46H,2,9-11,14-20,23-24H2,1,3-8H3;9-10,18-19,22-23,25,30,43H,7-8,11-17,20-21H2,1-6H3;1,4H2,2H3;3*1,3-4H2,2H3;/t26-,27+,29?,34?;22-,23+,25?,30?;;;;;
InChIKeyTYEPJYHGWUHPHO-JBLFQVDNSA-N
XLogP23.92
TPSA188.48 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001866.07
LogP ≤ 523.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294948
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294951
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67295080
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67295085
1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
CID 71128309
1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
CID 71128310
2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
CID 71128318
1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
CID 89296955
2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
CID 89296960
1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
CID 157113432
1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
CID 159339358
1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
CID 161081910

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane (CID 161019612) is 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn12.
What is the InChIKey of 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is TYEPJYHGWUHPHO-JBLFQVDNSA-N. The full InChI is InChI=1S/C37H56F3N5O4Si2.C33H49BrF3N5O3Si2.C4H7O.3C4H9.Sn/c1-9-49-25(2)32-33(29-19-26-10-11-27(18-26)20-29)43-35-30(28-12-13-31(41-21-28)34(46)37(38,39)40)22-42-45(35)36(32)44(23-47-14-16-50(3,4)5)24-48-15-17-51(6,7)8;1-46(2,3)13-11-44-20-41(21-45-12-14-47(4,5)6)32-28(34)29(25-16-22-7-8-23(15-22)17-25)40-31-26(19-39-42(31)32)24-9-10-27(38-18-24)30(43)33(35,36)37;1-3-5-4-2;3*1-3-4-2;/h12-13,21-22,26-27,29,34,46H,2,9-11,14-20,23-24H2,1,3-8H3;9-10,18-19,22-23,25,30,43H,7-8,11-17,20-21H2,1-6H3;1,4H2,2H3;3*1,3-4H2,2H3;/t26-,27+,29?,34?;22-,23+,25?,30?;;;;;.
What are the key properties of 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane?
1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 1866.07 g/mol, XLogP of 23.92, 43 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 161019612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).