5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C41H59N5O3Si2 — CID 90227999

IUPAC5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCO/C=C\c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H59N5O3Si2/c1-8-47-19-18-36-39(35-25-31-14-15-32(24-31)26-35)44-40-37(34-16-17-38(42-27-34)33-12-10-9-11-13-33)28-43-46(40)41(36)45(29-48-20-22-50(2,3)4)30-49-21-23-51(5,6)7/h9-13,16-19,27-28,31-32,35H,8,14-15,20-26,29-30H2,1-7H3/b19-18-/t31-,32+,35?
InChIKeyIGZRHZOOMAZNNW-SMBJHNSUSA-N
MW726.13 g/mol
LogP10.19
Rot. Bonds17

About 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 90227999) has the molecular formula C41H59N5O3Si2 and a molecular weight of 726.13 g/mol. Its IUPAC name is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID90227999
Molecular FormulaC41H59N5O3Si2
Molecular Weight726.13 g/mol
Exact Mass725.42
IUPAC Name5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCO/C=C\c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H59N5O3Si2/c1-8-47-19-18-36-39(35-25-31-14-15-32(24-31)26-35)44-40-37(34-16-17-38(42-27-34)33-12-10-9-11-13-33)28-43-46(40)41(36)45(29-48-20-22-50(2,3)4)30-49-21-23-51(5,6)7/h9-13,16-19,27-28,31-32,35H,8,14-15,20-26,29-30H2,1-7H3/b19-18-/t31-,32+,35?
InChIKeyIGZRHZOOMAZNNW-SMBJHNSUSA-N
XLogP10.19
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.13
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

Analyze 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
CID 123940085
5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71128260
[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
CID 71128266
2-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol
CID 158042589
5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158085080
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-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)
CID 158098912
3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 123570298
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid
CID 67494456
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421796
5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71128351
tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 89296969
bis(ethyl 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate);ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
CID 162262140

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 90227999) is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CCO/C=C\c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IGZRHZOOMAZNNW-SMBJHNSUSA-N. The full InChI is InChI=1S/C41H59N5O3Si2/c1-8-47-19-18-36-39(35-25-31-14-15-32(24-31)26-35)44-40-37(34-16-17-38(42-27-34)33-12-10-9-11-13-33)28-43-46(40)41(36)45(29-48-20-22-50(2,3)4)30-49-21-23-51(5,6)7/h9-13,16-19,27-28,31-32,35H,8,14-15,20-26,29-30H2,1-7H3/b19-18-/t31-,32+,35?.
What are the key properties of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 726.13 g/mol, XLogP of 10.19, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 90227999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).