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

C37H53BrFN7O4Si2 — CID 88579573

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)C1CCC(c2nc3c(-c4ccc(-c5ncccn5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C37H53BrFN7O4Si2/c1-8-50-37(47)32(39)26-10-12-27(13-11-26)33-31(38)36(45(24-48-18-20-51(2,3)4)25-49-19-21-52(5,6)7)46-35(44-33)29(23-43-46)28-14-15-30(42-22-28)34-40-16-9-17-41-34/h9,14-17,22-23,26-27,32H,8,10-13,18-21,24-25H2,1-7H3
InChIKeyJLNLGBMWTQEQQU-UHFFFAOYSA-N
MW814.95 g/mol
LogP8.62
Rot. Bonds17

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

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate (PubChem CID 88579573) has the molecular formula C37H53BrFN7O4Si2 and a molecular weight of 814.95 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
PubChem CID88579573
Molecular FormulaC37H53BrFN7O4Si2
Molecular Weight814.95 g/mol
Exact Mass813.29
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)C1CCC(c2nc3c(-c4ccc(-c5ncccn5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C37H53BrFN7O4Si2/c1-8-50-37(47)32(39)26-10-12-27(13-11-26)33-31(38)36(45(24-48-18-20-51(2,3)4)25-49-19-21-52(5,6)7)46-35(44-33)29(23-43-46)28-14-15-30(42-22-28)34-40-16-9-17-41-34/h9,14-17,22-23,26-27,32H,8,10-13,18-21,24-25H2,1-7H3
InChIKeyJLNLGBMWTQEQQU-UHFFFAOYSA-N
XLogP8.62
TPSA116.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[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-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate (CID 88579573) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate is CCOC(=O)C(F)C1CCC(c2nc3c(-c4ccc(-c5ncccn5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The InChIKey is JLNLGBMWTQEQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53BrFN7O4Si2/c1-8-50-37(47)32(39)26-10-12-27(13-11-26)33-31(38)36(45(24-48-18-20-51(2,3)4)25-49-19-21-52(5,6)7)46-35(44-33)29(23-43-46)28-14-15-30(42-22-28)34-40-16-9-17-41-34/h9,14-17,22-23,26-27,32H,8,10-13,18-21,24-25H2,1-7H3.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate has a molecular weight of 814.95 g/mol, XLogP of 8.62, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate is sourced from PubChem (CID 88579573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).