5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C29H40FN5O2Si2 — CID 66584619

IUPAC5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=Cc1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C29H40FN5O2Si2/c1-8-25-17-28(34(20-36-11-13-38(2,3)4)21-37-12-14-39(5,6)7)35-29(33-25)26(19-32-35)23-15-22-16-24(30)9-10-27(22)31-18-23/h8-10,15-19H,1,11-14,20-21H2,2-7H3
InChIKeyMXQCVFPLOYRPEI-UHFFFAOYSA-N
MW565.84 g/mol
LogP7.16
Rot. Bonds13

About 5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66584619) has the molecular formula C29H40FN5O2Si2 and a molecular weight of 565.84 g/mol. Its IUPAC name is 5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66584619
Molecular FormulaC29H40FN5O2Si2
Molecular Weight565.84 g/mol
Exact Mass565.27
IUPAC Name5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=Cc1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C29H40FN5O2Si2/c1-8-25-17-28(34(20-36-11-13-38(2,3)4)21-37-12-14-39(5,6)7)35-29(33-25)26(19-32-35)23-15-22-16-24(30)9-10-27(22)31-18-23/h8-10,15-19H,1,11-14,20-21H2,2-7H3
InChIKeyMXQCVFPLOYRPEI-UHFFFAOYSA-N
XLogP7.16
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.84
LogP ≤ 57.16
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-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66584619) is 5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C=Cc1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1.
What is the InChIKey of 5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MXQCVFPLOYRPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O2Si2/c1-8-25-17-28(34(20-36-11-13-38(2,3)4)21-37-12-14-39(5,6)7)35-29(33-25)26(19-32-35)23-15-22-16-24(30)9-10-27(22)31-18-23/h8-10,15-19H,1,11-14,20-21H2,2-7H3.
What are the key properties of 5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 565.84 g/mol, XLogP of 7.16, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66584619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).