N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide

C25H28FN5O3S2 — CID 167294569

IUPACN-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide
SMILESCn1c(N2CCC3(CC2)Cc2ccccc2C3)nc(N)c(Sc2cccc(NS(C)(=O)=O)c2F)c1=O
InChIInChI=1S/C25H28FN5O3S2/c1-30-23(32)21(35-19-9-5-8-18(20(19)26)29-36(2,33)34)22(27)28-24(30)31-12-10-25(11-13-31)14-16-6-3-4-7-17(16)15-25/h3-9,29H,10-15,27H2,1-2H3
InChIKeyRFFYTLKQBZPLNG-UHFFFAOYSA-N
MW529.66 g/mol
LogP3.41
Rot. Bonds5

About N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide

N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide (PubChem CID 167294569) has the molecular formula C25H28FN5O3S2 and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide
PubChem CID167294569
Molecular FormulaC25H28FN5O3S2
Molecular Weight529.66 g/mol
Exact Mass529.16
IUPAC NameN-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide
SMILESCn1c(N2CCC3(CC2)Cc2ccccc2C3)nc(N)c(Sc2cccc(NS(C)(=O)=O)c2F)c1=O
InChIInChI=1S/C25H28FN5O3S2/c1-30-23(32)21(35-19-9-5-8-18(20(19)26)29-36(2,33)34)22(27)28-24(30)31-12-10-25(11-13-31)14-16-6-3-4-7-17(16)15-25/h3-9,29H,10-15,27H2,1-2H3
InChIKeyRFFYTLKQBZPLNG-UHFFFAOYSA-N
XLogP3.41
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide (CID 167294569) is N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide is Cn1c(N2CCC3(CC2)Cc2ccccc2C3)nc(N)c(Sc2cccc(NS(C)(=O)=O)c2F)c1=O.
What is the InChIKey of N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide?
The InChIKey is RFFYTLKQBZPLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S2/c1-30-23(32)21(35-19-9-5-8-18(20(19)26)29-36(2,33)34)22(27)28-24(30)31-12-10-25(11-13-31)14-16-6-3-4-7-17(16)15-25/h3-9,29H,10-15,27H2,1-2H3.
What are the key properties of N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide?
N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide has a molecular weight of 529.66 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 167294569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).