methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate

C33H50BrN5O4Si2 — CID 71128166

IUPACmethyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1
InChIInChI=1S/C33H50BrN5O4Si2/c1-41-33(40)28-11-10-25(19-35-28)27-20-36-39-31(27)37-30(26-17-23-8-9-24(16-23)18-26)29(34)32(39)38(21-42-12-14-44(2,3)4)22-43-13-15-45(5,6)7/h10-11,19-20,23-24,26H,8-9,12-18,21-22H2,1-7H3/t23-,24+,26?
InChIKeyIXEAFFYBIBSTGX-MAOIWGCQSA-N
MW716.87 g/mol
LogP8.07
Rot. Bonds14

About methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate

methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate (PubChem CID 71128166) has the molecular formula C33H50BrN5O4Si2 and a molecular weight of 716.87 g/mol. Its IUPAC name is methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
PubChem CID71128166
Molecular FormulaC33H50BrN5O4Si2
Molecular Weight716.87 g/mol
Exact Mass715.26
IUPAC Namemethyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1
InChIInChI=1S/C33H50BrN5O4Si2/c1-41-33(40)28-11-10-25(19-35-28)27-20-36-39-31(27)37-30(26-17-23-8-9-24(16-23)18-26)29(34)32(39)38(21-42-12-14-44(2,3)4)22-43-13-15-45(5,6)7/h10-11,19-20,23-24,26H,8-9,12-18,21-22H2,1-7H3/t23-,24+,26?
InChIKeyIXEAFFYBIBSTGX-MAOIWGCQSA-N
XLogP8.07
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 58.07
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 methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate (CID 71128166) is methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.
What is the InChIKey of methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
The InChIKey is IXEAFFYBIBSTGX-MAOIWGCQSA-N. The full InChI is InChI=1S/C33H50BrN5O4Si2/c1-41-33(40)28-11-10-25(19-35-28)27-20-36-39-31(27)37-30(26-17-23-8-9-24(16-23)18-26)29(34)32(39)38(21-42-12-14-44(2,3)4)22-43-13-15-45(5,6)7/h10-11,19-20,23-24,26H,8-9,12-18,21-22H2,1-7H3/t23-,24+,26?.
What are the key properties of methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate has a molecular weight of 716.87 g/mol, XLogP of 8.07, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 71128166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).