5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C36H52N6O2Si2 — CID 71128322

IUPAC5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(N2CC3CCC(C3)C2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H52N6O2Si2/c1-45(2,3)18-16-43-26-41(27-44-17-19-46(4,5)6)35-21-34(40-24-28-12-13-29(20-28)25-40)39-36-32(23-38-42(35)36)31-14-15-33(37-22-31)30-10-8-7-9-11-30/h7-11,14-15,21-23,28-29H,12-13,16-20,24-27H2,1-6H3
InChIKeyCKMZNNAEDBQQEU-UHFFFAOYSA-N
MW657.02 g/mol
LogP8.13
Rot. Bonds14

About 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128322) has the molecular formula C36H52N6O2Si2 and a molecular weight of 657.02 g/mol. Its IUPAC name is 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71128322
Molecular FormulaC36H52N6O2Si2
Molecular Weight657.02 g/mol
Exact Mass656.37
IUPAC Name5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(N2CC3CCC(C3)C2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H52N6O2Si2/c1-45(2,3)18-16-43-26-41(27-44-17-19-46(4,5)6)35-21-34(40-24-28-12-13-29(20-28)25-40)39-36-32(23-38-42(35)36)31-14-15-33(37-22-31)30-10-8-7-9-11-30/h7-11,14-15,21-23,28-29H,12-13,16-20,24-27H2,1-6H3
InChIKeyCKMZNNAEDBQQEU-UHFFFAOYSA-N
XLogP8.13
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.02
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128322) is 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(N2CC3CCC(C3)C2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CKMZNNAEDBQQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N6O2Si2/c1-45(2,3)18-16-43-26-41(27-44-17-19-46(4,5)6)35-21-34(40-24-28-12-13-29(20-28)25-40)39-36-32(23-38-42(35)36)31-14-15-33(37-22-31)30-10-8-7-9-11-30/h7-11,14-15,21-23,28-29H,12-13,16-20,24-27H2,1-6H3.
What are the key properties of 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 657.02 g/mol, XLogP of 8.13, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azabicyclo[3.2.1]octan-3-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).