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

C41H56BrN5O6Si2 — CID 66738870

IUPACethyl 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
SMILESCCOC(=O)C(OC(C)=O)=C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C41H56BrN5O6Si2/c1-9-52-41(49)38(53-29(2)48)32-17-15-31(16-18-32)37-36(42)40(46(27-50-21-23-54(3,4)5)28-51-22-24-55(6,7)8)47-39(45-37)34(26-44-47)33-19-20-35(43-25-33)30-13-11-10-12-14-30/h10-14,19-20,25-26,31H,9,15-18,21-24,27-28H2,1-8H3/b38-32-
InChIKeyZJRNPCPYQYQGPG-IFZQRFIDSA-N
MW851.00 g/mol
LogP9.69
Rot. Bonds17

About 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

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 (PubChem CID 66738870) has the molecular formula C41H56BrN5O6Si2 and a molecular weight of 851.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID66738870
Molecular FormulaC41H56BrN5O6Si2
Molecular Weight851.00 g/mol
Exact Mass849.30
IUPAC Nameethyl 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
SMILESCCOC(=O)C(OC(C)=O)=C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C41H56BrN5O6Si2/c1-9-52-41(49)38(53-29(2)48)32-17-15-31(16-18-32)37-36(42)40(46(27-50-21-23-54(3,4)5)28-51-22-24-55(6,7)8)47-39(45-37)34(26-44-47)33-19-20-35(43-25-33)30-13-11-10-12-14-30/h10-14,19-20,25-26,31H,9,15-18,21-24,27-28H2,1-8H3/b38-32-
InChIKeyZJRNPCPYQYQGPG-IFZQRFIDSA-N
XLogP9.69
TPSA117.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.00
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 66738870) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(OC(C)=O)=C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of 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?
The InChIKey is ZJRNPCPYQYQGPG-IFZQRFIDSA-N. The full InChI is InChI=1S/C41H56BrN5O6Si2/c1-9-52-41(49)38(53-29(2)48)32-17-15-31(16-18-32)37-36(42)40(46(27-50-21-23-54(3,4)5)28-51-22-24-55(6,7)8)47-39(45-37)34(26-44-47)33-19-20-35(43-25-33)30-13-11-10-12-14-30/h10-14,19-20,25-26,31H,9,15-18,21-24,27-28H2,1-8H3/b38-32-.
What are the key properties of 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?
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 has a molecular weight of 851.00 g/mol, XLogP of 9.69, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66738870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).