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

C29H43FN6O2Si2 — CID 66584564

IUPAC5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(N)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C29H43FN6O2Si2/c1-21(31)27-16-28(35(19-37-10-12-39(2,3)4)20-38-11-13-40(5,6)7)36-29(34-27)25(18-33-36)23-14-22-15-24(30)8-9-26(22)32-17-23/h8-9,14-18,21H,10-13,19-20,31H2,1-7H3
InChIKeyMXFQCFOOIWQUAV-UHFFFAOYSA-N
MW582.87 g/mol
LogP6.53
Rot. Bonds13

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

5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66584564) has the molecular formula C29H43FN6O2Si2 and a molecular weight of 582.87 g/mol. Its IUPAC name is 5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66584564
Molecular FormulaC29H43FN6O2Si2
Molecular Weight582.87 g/mol
Exact Mass582.30
IUPAC Name5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(N)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C29H43FN6O2Si2/c1-21(31)27-16-28(35(19-37-10-12-39(2,3)4)20-38-11-13-40(5,6)7)36-29(34-27)25(18-33-36)23-14-22-15-24(30)8-9-26(22)32-17-23/h8-9,14-18,21H,10-13,19-20,31H2,1-7H3
InChIKeyMXFQCFOOIWQUAV-UHFFFAOYSA-N
XLogP6.53
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66584564) is 5-(1-aminoethyl)-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-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC(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-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MXFQCFOOIWQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FN6O2Si2/c1-21(31)27-16-28(35(19-37-10-12-39(2,3)4)20-38-11-13-40(5,6)7)36-29(34-27)25(18-33-36)23-14-22-15-24(30)8-9-26(22)32-17-23/h8-9,14-18,21H,10-13,19-20,31H2,1-7H3.
What are the key properties of 5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 582.87 g/mol, XLogP of 6.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66584564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).