5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C36H53N5O5SSi2 — CID 66900287

IUPAC5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(OCC)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C36H53N5O5SSi2/c1-9-46-27(2)33-34(28-14-18-47(42,43)19-15-28)39-35-31(30-22-29-12-10-11-13-32(29)37-23-30)24-38-41(35)36(33)40(25-44-16-20-48(3,4)5)26-45-17-21-49(6,7)8/h10-13,22-24,28H,2,9,14-21,25-26H2,1,3-8H3
InChIKeyMQVYCIAFCSZQHG-UHFFFAOYSA-N
MW724.09 g/mol
LogP7.67
Rot. Bonds16

About 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66900287) has the molecular formula C36H53N5O5SSi2 and a molecular weight of 724.09 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66900287
Molecular FormulaC36H53N5O5SSi2
Molecular Weight724.09 g/mol
Exact Mass723.33
IUPAC Name5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(OCC)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C36H53N5O5SSi2/c1-9-46-27(2)33-34(28-14-18-47(42,43)19-15-28)39-35-31(30-22-29-12-10-11-13-32(29)37-23-30)24-38-41(35)36(33)40(25-44-16-20-48(3,4)5)26-45-17-21-49(6,7)8/h10-13,22-24,28H,2,9,14-21,25-26H2,1,3-8H3
InChIKeyMQVYCIAFCSZQHG-UHFFFAOYSA-N
XLogP7.67
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.09
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66900287) is 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C=C(OCC)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MQVYCIAFCSZQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N5O5SSi2/c1-9-46-27(2)33-34(28-14-18-47(42,43)19-15-28)39-35-31(30-22-29-12-10-11-13-32(29)37-23-30)24-38-41(35)36(33)40(25-44-16-20-48(3,4)5)26-45-17-21-49(6,7)8/h10-13,22-24,28H,2,9,14-21,25-26H2,1,3-8H3.
What are the key properties of 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 724.09 g/mol, XLogP of 7.67, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66900287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).