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

C39H56BrN5O4Si2 — CID 88579936

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5CCC([2H])(C([2H])C(=O)OCC)CC5)nc34)cn2)c([2H])c1[2H]
InChIInChI=1S/C39H56BrN5O4Si2/c1-8-49-35(46)24-29-14-16-31(17-15-29)37-36(40)39(44(27-47-20-22-50(2,3)4)28-48-21-23-51(5,6)7)45-38(43-37)33(26-42-45)32-18-19-34(41-25-32)30-12-10-9-11-13-30/h9-13,18-19,25-26,29,31H,8,14-17,20-24,27-28H2,1-7H3/i9D,10D,11D,12D,13D,24D,29D
InChIKeyKZHNPHGIWNESRQ-LIRUXWCMSA-N
MW802.03 g/mol
LogP9.88
Rot. Bonds17

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

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (PubChem CID 88579936) has the molecular formula C39H56BrN5O4Si2 and a molecular weight of 802.03 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
PubChem CID88579936
Molecular FormulaC39H56BrN5O4Si2
Molecular Weight802.03 g/mol
Exact Mass800.35
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5CCC([2H])(C([2H])C(=O)OCC)CC5)nc34)cn2)c([2H])c1[2H]
InChIInChI=1S/C39H56BrN5O4Si2/c1-8-49-35(46)24-29-14-16-31(17-15-29)37-36(40)39(44(27-47-20-22-50(2,3)4)28-48-21-23-51(5,6)7)45-38(43-37)33(26-42-45)32-18-19-34(41-25-32)30-12-10-9-11-13-30/h9-13,18-19,25-26,29,31H,8,14-17,20-24,27-28H2,1-7H3/i9D,10D,11D,12D,13D,24D,29D
InChIKeyKZHNPHGIWNESRQ-LIRUXWCMSA-N
XLogP9.88
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.03
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate 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-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (CID 88579936) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate.
What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is [2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5CCC([2H])(C([2H])C(=O)OCC)CC5)nc34)cn2)c([2H])c1[2H].
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The InChIKey is KZHNPHGIWNESRQ-LIRUXWCMSA-N. The full InChI is InChI=1S/C39H56BrN5O4Si2/c1-8-49-35(46)24-29-14-16-31(17-15-29)37-36(40)39(44(27-47-20-22-50(2,3)4)28-48-21-23-51(5,6)7)45-38(43-37)33(26-42-45)32-18-19-34(41-25-32)30-12-10-9-11-13-30/h9-13,18-19,25-26,29,31H,8,14-17,20-24,27-28H2,1-7H3/i9D,10D,11D,12D,13D,24D,29D.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate has a molecular weight of 802.03 g/mol, XLogP of 9.88, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is sourced from PubChem (CID 88579936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).