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

C33H51N5O4Si2 — CID 71128165

IUPACmethyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1
InChIInChI=1S/C33H51N5O4Si2/c1-40-33(39)29-11-10-26(20-34-29)28-21-35-38-31(19-30(36-32(28)38)27-17-24-8-9-25(16-24)18-27)37(22-41-12-14-43(2,3)4)23-42-13-15-44(5,6)7/h10-11,19-21,24-25,27H,8-9,12-18,22-23H2,1-7H3/t24-,25+,27?
InChIKeyJBBMVUJWLFTEMY-YHQISMHQSA-N
MW637.97 g/mol
LogP7.30
Rot. Bonds14

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

methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate (PubChem CID 71128165) has the molecular formula C33H51N5O4Si2 and a molecular weight of 637.97 g/mol. Its IUPAC name is methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
PubChem CID71128165
Molecular FormulaC33H51N5O4Si2
Molecular Weight637.97 g/mol
Exact Mass637.35
IUPAC Namemethyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1
InChIInChI=1S/C33H51N5O4Si2/c1-40-33(39)29-11-10-26(20-34-29)28-21-35-38-31(19-30(36-32(28)38)27-17-24-8-9-25(16-24)18-27)37(22-41-12-14-43(2,3)4)23-42-13-15-44(5,6)7/h10-11,19-21,24-25,27H,8-9,12-18,22-23H2,1-7H3/t24-,25+,27?
InChIKeyJBBMVUJWLFTEMY-YHQISMHQSA-N
XLogP7.30
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.97
LogP ≤ 57.30
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-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[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-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate (CID 71128165) is methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[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)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.
What is the InChIKey of methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
The InChIKey is JBBMVUJWLFTEMY-YHQISMHQSA-N. The full InChI is InChI=1S/C33H51N5O4Si2/c1-40-33(39)29-11-10-26(20-34-29)28-21-35-38-31(19-30(36-32(28)38)27-17-24-8-9-25(16-24)18-27)37(22-41-12-14-43(2,3)4)23-42-13-15-44(5,6)7/h10-11,19-21,24-25,27H,8-9,12-18,22-23H2,1-7H3/t24-,25+,27?.
What are the key properties of methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate has a molecular weight of 637.97 g/mol, XLogP of 7.30, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 71128165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).