(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C25H36F2N4O2SSi — CID 169154775

IUPAC(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1cc(C#C[Si](C)(C)C)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C25H36F2N4O2SSi/c1-17(29-34(33)24(2,3)4)19-15-18(9-14-35(6,7)8)16-20-21(19)28-23(30(5)22(20)32)31-12-10-25(26,27)11-13-31/h15-17,29H,10-13H2,1-8H3/t17-,34-/m1/s1
InChIKeyRTKYDUYVLJLNQN-UYCLUKJHSA-N
MW522.74 g/mol
LogP4.51
Rot. Bonds4

About (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169154775) has the molecular formula C25H36F2N4O2SSi and a molecular weight of 522.74 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169154775
Molecular FormulaC25H36F2N4O2SSi
Molecular Weight522.74 g/mol
Exact Mass522.23
IUPAC Name(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1cc(C#C[Si](C)(C)C)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C25H36F2N4O2SSi/c1-17(29-34(33)24(2,3)4)19-15-18(9-14-35(6,7)8)16-20-21(19)28-23(30(5)22(20)32)31-12-10-25(26,27)11-13-31/h15-17,29H,10-13H2,1-8H3/t17-,34-/m1/s1
InChIKeyRTKYDUYVLJLNQN-UYCLUKJHSA-N
XLogP4.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 169154775) is (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](N[S@](=O)C(C)(C)C)c1cc(C#C[Si](C)(C)C)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is RTKYDUYVLJLNQN-UYCLUKJHSA-N. The full InChI is InChI=1S/C25H36F2N4O2SSi/c1-17(29-34(33)24(2,3)4)19-15-18(9-14-35(6,7)8)16-20-21(19)28-23(30(5)22(20)32)31-12-10-25(26,27)11-13-31/h15-17,29H,10-13H2,1-8H3/t17-,34-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 522.74 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).