ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate

C40H59BrFN7O6Si2 — CID 88579570

IUPACethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)C1CCC(c2nc3c(-c4ccc(-c5cnn(CCOC(C)=O)c5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C40H59BrFN7O6Si2/c1-9-54-40(51)36(42)29-10-12-30(13-11-29)37-35(41)39(47(26-52-18-20-56(3,4)5)27-53-19-21-57(6,7)8)49-38(46-37)33(24-45-49)31-14-15-34(43-22-31)32-23-44-48(25-32)16-17-55-28(2)50/h14-15,22-25,29-30,36H,9-13,16-21,26-27H2,1-8H3
InChIKeyJAJCNQQUUHPDCN-UHFFFAOYSA-N
MW889.03 g/mol
LogP8.59
Rot. Bonds20

About ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate

ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate (PubChem CID 88579570) has the molecular formula C40H59BrFN7O6Si2 and a molecular weight of 889.03 g/mol. Its IUPAC name is ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
PubChem CID88579570
Molecular FormulaC40H59BrFN7O6Si2
Molecular Weight889.03 g/mol
Exact Mass887.32
IUPAC Nameethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)C1CCC(c2nc3c(-c4ccc(-c5cnn(CCOC(C)=O)c5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C40H59BrFN7O6Si2/c1-9-54-40(51)36(42)29-10-12-30(13-11-29)37-35(41)39(47(26-52-18-20-56(3,4)5)27-53-19-21-57(6,7)8)49-38(46-37)33(24-45-49)31-14-15-34(43-22-31)32-23-44-48(25-32)16-17-55-28(2)50/h14-15,22-25,29-30,36H,9-13,16-21,26-27H2,1-8H3
InChIKeyJAJCNQQUUHPDCN-UHFFFAOYSA-N
XLogP8.59
TPSA135.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.03
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate (CID 88579570) is ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate is CCOC(=O)C(F)C1CCC(c2nc3c(-c4ccc(-c5cnn(CCOC(C)=O)c5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The InChIKey is JAJCNQQUUHPDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59BrFN7O6Si2/c1-9-54-40(51)36(42)29-10-12-30(13-11-29)37-35(41)39(47(26-52-18-20-56(3,4)5)27-53-19-21-57(6,7)8)49-38(46-37)33(24-45-49)31-14-15-34(43-22-31)32-23-44-48(25-32)16-17-55-28(2)50/h14-15,22-25,29-30,36H,9-13,16-21,26-27H2,1-8H3.
What are the key properties of ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate has a molecular weight of 889.03 g/mol, XLogP of 8.59, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate is sourced from PubChem (CID 88579570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).