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

C37H53N5O2Si2 — CID 71128194

IUPAC5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-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(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C37H53N5O2Si2/c1-45(2,3)18-16-43-26-41(27-44-17-19-46(4,5)6)36-23-35(32-21-28-12-13-29(20-28)22-32)40-37-33(25-39-42(36)37)31-14-15-34(38-24-31)30-10-8-7-9-11-30/h7-11,14-15,23-25,28-29,32H,12-13,16-22,26-27H2,1-6H3/t28-,29+,32?
InChIKeySMBUVYVDFHARTN-LSICZBSXSA-N
MW656.04 g/mol
LogP9.18
Rot. Bonds14

About 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-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]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128194) has the molecular formula C37H53N5O2Si2 and a molecular weight of 656.04 g/mol. Its IUPAC name is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-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]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71128194
Molecular FormulaC37H53N5O2Si2
Molecular Weight656.04 g/mol
Exact Mass655.37
IUPAC Name5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-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(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C37H53N5O2Si2/c1-45(2,3)18-16-43-26-41(27-44-17-19-46(4,5)6)36-23-35(32-21-28-12-13-29(20-28)22-32)40-37-33(25-39-42(36)37)31-14-15-34(38-24-31)30-10-8-7-9-11-30/h7-11,14-15,23-25,28-29,32H,12-13,16-22,26-27H2,1-6H3/t28-,29+,32?
InChIKeySMBUVYVDFHARTN-LSICZBSXSA-N
XLogP9.18
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.04
LogP ≤ 59.18
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-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-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]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128194) is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-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]-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]-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(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SMBUVYVDFHARTN-LSICZBSXSA-N. The full InChI is InChI=1S/C37H53N5O2Si2/c1-45(2,3)18-16-43-26-41(27-44-17-19-46(4,5)6)36-23-35(32-21-28-12-13-29(20-28)22-32)40-37-33(25-39-42(36)37)31-14-15-34(38-24-31)30-10-8-7-9-11-30/h7-11,14-15,23-25,28-29,32H,12-13,16-22,26-27H2,1-6H3/t28-,29+,32?.
What are the key properties of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-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]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 656.04 g/mol, XLogP of 9.18, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).