N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide

C31H41FN6O4Si — CID 66587116

IUPACN-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide
SMILESCC(NC(=O)C1(C)COC(C)(C)OC1)c1cc(NCOCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C31H41FN6O4Si/c1-20(36-29(39)31(4)17-41-30(2,3)42-18-31)26-14-27(34-19-40-10-11-43(5,6)7)38-28(37-26)24(16-35-38)22-12-21-13-23(32)8-9-25(21)33-15-22/h8-9,12-16,20,34H,10-11,17-19H2,1-7H3,(H,36,39)
InChIKeyCYFMIHCWDVLBCY-UHFFFAOYSA-N
MW608.79 g/mol
LogP5.77
Rot. Bonds10

About N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide

N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide (PubChem CID 66587116) has the molecular formula C31H41FN6O4Si and a molecular weight of 608.79 g/mol. Its IUPAC name is N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide
PubChem CID66587116
Molecular FormulaC31H41FN6O4Si
Molecular Weight608.79 g/mol
Exact Mass608.29
IUPAC NameN-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide
SMILESCC(NC(=O)C1(C)COC(C)(C)OC1)c1cc(NCOCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C31H41FN6O4Si/c1-20(36-29(39)31(4)17-41-30(2,3)42-18-31)26-14-27(34-19-40-10-11-43(5,6)7)38-28(37-26)24(16-35-38)22-12-21-13-23(32)8-9-25(21)33-15-22/h8-9,12-16,20,34H,10-11,17-19H2,1-7H3,(H,36,39)
InChIKeyCYFMIHCWDVLBCY-UHFFFAOYSA-N
XLogP5.77
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide?
The IUPAC name of N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide (CID 66587116) is N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide is CC(NC(=O)C1(C)COC(C)(C)OC1)c1cc(NCOCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1.
What is the InChIKey of N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide?
The InChIKey is CYFMIHCWDVLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN6O4Si/c1-20(36-29(39)31(4)17-41-30(2,3)42-18-31)26-14-27(34-19-40-10-11-43(5,6)7)38-28(37-26)24(16-35-38)22-12-21-13-23(32)8-9-25(21)33-15-22/h8-9,12-16,20,34H,10-11,17-19H2,1-7H3,(H,36,39).
What are the key properties of N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide?
N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide has a molecular weight of 608.79 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(6-fluoroquinolin-3-yl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 66587116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).