5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C34H45N5O5SSi2 — CID 66735928

IUPAC5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Oc2ccc(S(C)(=O)=O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C34H45N5O5SSi2/c1-45(40,41)29-14-12-28(13-15-29)44-32-21-33(38(24-42-16-18-46(2,3)4)25-43-17-19-47(5,6)7)39-34(37-32)30(23-36-39)27-20-26-10-8-9-11-31(26)35-22-27/h8-15,20-23H,16-19,24-25H2,1-7H3
InChIKeyKZWLNNSAIZEYPT-UHFFFAOYSA-N
MW692.00 g/mol
LogP7.57
Rot. Bonds15

About 5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66735928) has the molecular formula C34H45N5O5SSi2 and a molecular weight of 692.00 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66735928
Molecular FormulaC34H45N5O5SSi2
Molecular Weight692.00 g/mol
Exact Mass691.27
IUPAC Name5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Oc2ccc(S(C)(=O)=O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C34H45N5O5SSi2/c1-45(40,41)29-14-12-28(13-15-29)44-32-21-33(38(24-42-16-18-46(2,3)4)25-43-17-19-47(5,6)7)39-34(37-32)30(23-36-39)27-20-26-10-8-9-11-31(26)35-22-27/h8-15,20-23H,16-19,24-25H2,1-7H3
InChIKeyKZWLNNSAIZEYPT-UHFFFAOYSA-N
XLogP7.57
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.00
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66735928) is 5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Oc2ccc(S(C)(=O)=O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KZWLNNSAIZEYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5SSi2/c1-45(40,41)29-14-12-28(13-15-29)44-32-21-33(38(24-42-16-18-46(2,3)4)25-43-17-19-47(5,6)7)39-34(37-32)30(23-36-39)27-20-26-10-8-9-11-31(26)35-22-27/h8-15,20-23H,16-19,24-25H2,1-7H3.
What are the key properties of 5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 692.00 g/mol, XLogP of 7.57, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenoxy)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66735928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).