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

C21H23ClFN5OSi — CID 87277336

IUPAC5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCNc1cc(Cl)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C21H23ClFN5OSi/c1-30(2,3)7-6-29-13-25-20-10-19(22)27-21-17(12-26-28(20)21)15-8-14-9-16(23)4-5-18(14)24-11-15/h4-5,8-12,25H,6-7,13H2,1-3H3
InChIKeyPPXLRZFVRFBPNB-UHFFFAOYSA-N
MW443.99 g/mol
LogP5.46
Rot. Bonds7

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

5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 87277336) has the molecular formula C21H23ClFN5OSi and a molecular weight of 443.99 g/mol. Its IUPAC name is 5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID87277336
Molecular FormulaC21H23ClFN5OSi
Molecular Weight443.99 g/mol
Exact Mass443.13
IUPAC Name5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCNc1cc(Cl)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C21H23ClFN5OSi/c1-30(2,3)7-6-29-13-25-20-10-19(22)27-21-17(12-26-28(20)21)15-8-14-9-16(23)4-5-18(14)24-11-15/h4-5,8-12,25H,6-7,13H2,1-3H3
InChIKeyPPXLRZFVRFBPNB-UHFFFAOYSA-N
XLogP5.46
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.99
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 87277336) is 5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCNc1cc(Cl)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PPXLRZFVRFBPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5OSi/c1-30(2,3)7-6-29-13-25-20-10-19(22)27-21-17(12-26-28(20)21)15-8-14-9-16(23)4-5-18(14)24-11-15/h4-5,8-12,25H,6-7,13H2,1-3H3.
What are the key properties of 5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 443.99 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(6-fluoroquinolin-3-yl)-N-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 87277336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).