ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate

C33H52ClN5O4Si2 — CID 86667836

IUPACethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1
InChIInChI=1S/C33H52ClN5O4Si2/c1-8-43-33(40)26-11-9-25(10-12-26)19-28-20-31(39-32(37-28)29(22-36-39)27-13-14-30(34)35-21-27)38(23-41-15-17-44(2,3)4)24-42-16-18-45(5,6)7/h13-14,20-22,25-26H,8-12,15-19,23-24H2,1-7H3
InChIKeyAQSBWCIXPMAFSO-UHFFFAOYSA-N
MW674.44 g/mol
LogP7.79
Rot. Bonds16

About ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate

ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 86667836) has the molecular formula C33H52ClN5O4Si2 and a molecular weight of 674.44 g/mol. Its IUPAC name is ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
PubChem CID86667836
Molecular FormulaC33H52ClN5O4Si2
Molecular Weight674.44 g/mol
Exact Mass673.32
IUPAC Nameethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1
InChIInChI=1S/C33H52ClN5O4Si2/c1-8-43-33(40)26-11-9-25(10-12-26)19-28-20-31(39-32(37-28)29(22-36-39)27-13-14-30(34)35-21-27)38(23-41-15-17-44(2,3)4)24-42-16-18-45(5,6)7/h13-14,20-22,25-26H,8-12,15-19,23-24H2,1-7H3
InChIKeyAQSBWCIXPMAFSO-UHFFFAOYSA-N
XLogP7.79
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.44
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate (CID 86667836) is ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.
What is the InChIKey of ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is AQSBWCIXPMAFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52ClN5O4Si2/c1-8-43-33(40)26-11-9-25(10-12-26)19-28-20-31(39-32(37-28)29(22-36-39)27-13-14-30(34)35-21-27)38(23-41-15-17-44(2,3)4)24-42-16-18-45(5,6)7/h13-14,20-22,25-26H,8-12,15-19,23-24H2,1-7H3.
What are the key properties of ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 674.44 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 86667836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).