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

C39H56BrN5O4Si2 — CID 66733557

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
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
InChIKeyKZHNPHGIWNESRQ-UHFFFAOYSA-N
MW794.98 g/mol
LogP9.88
Rot. Bonds17

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

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (PubChem CID 66733557) has the molecular formula C39H56BrN5O4Si2 and a molecular weight of 794.98 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
PubChem CID66733557
Molecular FormulaC39H56BrN5O4Si2
Molecular Weight794.98 g/mol
Exact Mass793.31
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
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
InChIKeyKZHNPHGIWNESRQ-UHFFFAOYSA-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 ≤ 500794.98
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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (CID 66733557) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is CCOC(=O)CC1CCC(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-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The InChIKey is KZHNPHGIWNESRQ-UHFFFAOYSA-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.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate has a molecular weight of 794.98 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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is sourced from PubChem (CID 66733557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).