5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C36H51N5O2Si2 — CID 71128356

IUPAC5-(2-bicyclo[2.2.1]heptanyl)-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(C2CC3CCC2C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H51N5O2Si2/c1-44(2,3)18-16-42-25-40(26-43-17-19-45(4,5)6)35-22-34(31-21-27-12-13-29(31)20-27)39-36-32(24-38-41(35)36)30-14-15-33(37-23-30)28-10-8-7-9-11-28/h7-11,14-15,22-24,27,29,31H,12-13,16-21,25-26H2,1-6H3
InChIKeyNCVXEXRWUFCAQH-UHFFFAOYSA-N
MW642.01 g/mol
LogP8.79
Rot. Bonds14

About 5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128356) has the molecular formula C36H51N5O2Si2 and a molecular weight of 642.01 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71128356
Molecular FormulaC36H51N5O2Si2
Molecular Weight642.01 g/mol
Exact Mass641.36
IUPAC Name5-(2-bicyclo[2.2.1]heptanyl)-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(C2CC3CCC2C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H51N5O2Si2/c1-44(2,3)18-16-42-25-40(26-43-17-19-45(4,5)6)35-22-34(31-21-27-12-13-29(31)20-27)39-36-32(24-38-41(35)36)30-14-15-33(37-23-30)28-10-8-7-9-11-28/h7-11,14-15,22-24,27,29,31H,12-13,16-21,25-26H2,1-6H3
InChIKeyNCVXEXRWUFCAQH-UHFFFAOYSA-N
XLogP8.79
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.01
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128356) is 5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanyl)-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(C2CC3CCC2C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NCVXEXRWUFCAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O2Si2/c1-44(2,3)18-16-42-25-40(26-43-17-19-45(4,5)6)35-22-34(31-21-27-12-13-29(31)20-27)39-36-32(24-38-41(35)36)30-14-15-33(37-23-30)28-10-8-7-9-11-28/h7-11,14-15,22-24,27,29,31H,12-13,16-21,25-26H2,1-6H3.
What are the key properties of 5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 642.01 g/mol, XLogP of 8.79, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).