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

C29H41FN8O2Si2 — CID 86664796

IUPAC5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(N=[N+]=[N-])c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C29H41FN8O2Si2/c1-21(35-36-31)27-16-28(37(19-39-10-12-41(2,3)4)20-40-11-13-42(5,6)7)38-29(34-27)25(18-33-38)23-14-22-15-24(30)8-9-26(22)32-17-23/h8-9,14-18,21H,10-13,19-20H2,1-7H3
InChIKeyUXTOZSKUJQCNAB-UHFFFAOYSA-N
MW608.87 g/mol
LogP7.89
Rot. Bonds14

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

5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 86664796) has the molecular formula C29H41FN8O2Si2 and a molecular weight of 608.87 g/mol. Its IUPAC name is 5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID86664796
Molecular FormulaC29H41FN8O2Si2
Molecular Weight608.87 g/mol
Exact Mass608.29
IUPAC Name5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(N=[N+]=[N-])c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C29H41FN8O2Si2/c1-21(35-36-31)27-16-28(37(19-39-10-12-41(2,3)4)20-40-11-13-42(5,6)7)38-29(34-27)25(18-33-38)23-14-22-15-24(30)8-9-26(22)32-17-23/h8-9,14-18,21H,10-13,19-20H2,1-7H3
InChIKeyUXTOZSKUJQCNAB-UHFFFAOYSA-N
XLogP7.89
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 86664796) is 5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC(N=[N+]=[N-])c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1.
What is the InChIKey of 5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is UXTOZSKUJQCNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN8O2Si2/c1-21(35-36-31)27-16-28(37(19-39-10-12-41(2,3)4)20-40-11-13-42(5,6)7)38-29(34-27)25(18-33-38)23-14-22-15-24(30)8-9-26(22)32-17-23/h8-9,14-18,21H,10-13,19-20H2,1-7H3.
What are the key properties of 5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 608.87 g/mol, XLogP of 7.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 86664796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).