2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid

C41H56BrN5O6Si2 — CID 66739038

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid
SMILESCCCC(=O)OC(C(=O)O)=C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C41H56BrN5O6Si2/c1-8-12-35(48)53-38(41(49)50)31-17-15-30(16-18-31)37-36(42)40(46(27-51-21-23-54(2,3)4)28-52-22-24-55(5,6)7)47-39(45-37)33(26-44-47)32-19-20-34(43-25-32)29-13-10-9-11-14-29/h9-11,13-14,19-20,25-26,30H,8,12,15-18,21-24,27-28H2,1-7H3,(H,49,50)/b38-31-
InChIKeyZQIDWYGIDWLPPV-NXKIGICWSA-N
MW851.00 g/mol
LogP9.99
Rot. Bonds18

About 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid (PubChem CID 66739038) has the molecular formula C41H56BrN5O6Si2 and a molecular weight of 851.00 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid.

Molecular Properties

Compound Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid
PubChem CID66739038
Molecular FormulaC41H56BrN5O6Si2
Molecular Weight851.00 g/mol
Exact Mass849.30
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid
SMILESCCCC(=O)OC(C(=O)O)=C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C41H56BrN5O6Si2/c1-8-12-35(48)53-38(41(49)50)31-17-15-30(16-18-31)37-36(42)40(46(27-51-21-23-54(2,3)4)28-52-22-24-55(5,6)7)47-39(45-37)33(26-44-47)32-19-20-34(43-25-32)29-13-10-9-11-14-29/h9-11,13-14,19-20,25-26,30H,8,12,15-18,21-24,27-28H2,1-7H3,(H,49,50)/b38-31-
InChIKeyZQIDWYGIDWLPPV-NXKIGICWSA-N
XLogP9.99
TPSA128.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.00
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid?
The IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid (CID 66739038) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid.
What is the SMILES notation for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid?
The canonical SMILES for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid is CCCC(=O)OC(C(=O)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 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid?
The InChIKey is ZQIDWYGIDWLPPV-NXKIGICWSA-N. The full InChI is InChI=1S/C41H56BrN5O6Si2/c1-8-12-35(48)53-38(41(49)50)31-17-15-30(16-18-31)37-36(42)40(46(27-51-21-23-54(2,3)4)28-52-22-24-55(5,6)7)47-39(45-37)33(26-44-47)32-19-20-34(43-25-32)29-13-10-9-11-14-29/h9-11,13-14,19-20,25-26,30H,8,12,15-18,21-24,27-28H2,1-7H3,(H,49,50)/b38-31-.
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid has a molecular weight of 851.00 g/mol, XLogP of 9.99, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-butanoyloxyacetic acid is sourced from PubChem (CID 66739038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).