1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C26H31Cl2N5O2S — CID 171768826

IUPAC1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nc(N2CCC3(CC2)Cn2cccc2[C@H]3CC(C)(C)S(N)=O)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H31Cl2N5O2S/c1-17-30-22(14-23(34)33(17)21-7-4-6-19(27)24(21)28)31-12-9-26(10-13-31)16-32-11-5-8-20(32)18(26)15-25(2,3)36(29)35/h4-8,11,14,18H,9-10,12-13,15-16,29H2,1-3H3/t18-,36?/m1/s1
InChIKeyYOAUQBCJTHQYTO-CUQPBNISSA-N
MW548.54 g/mol
LogP4.82
Rot. Bonds5

About 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 171768826) has the molecular formula C26H31Cl2N5O2S and a molecular weight of 548.54 g/mol. Its IUPAC name is 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID171768826
Molecular FormulaC26H31Cl2N5O2S
Molecular Weight548.54 g/mol
Exact Mass547.16
IUPAC Name1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nc(N2CCC3(CC2)Cn2cccc2[C@H]3CC(C)(C)S(N)=O)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H31Cl2N5O2S/c1-17-30-22(14-23(34)33(17)21-7-4-6-19(27)24(21)28)31-12-9-26(10-13-31)16-32-11-5-8-20(32)18(26)15-25(2,3)36(29)35/h4-8,11,14,18H,9-10,12-13,15-16,29H2,1-3H3/t18-,36?/m1/s1
InChIKeyYOAUQBCJTHQYTO-CUQPBNISSA-N
XLogP4.82
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
CID 158026583
3-(2,3-dichlorophenyl)-2-methyl-6-(4-oxopiperidin-1-yl)pyrimidin-4-one
CID 155165313
[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate
CID 175117123
(R)-N-[(1S)-6-bromo-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 170551994
[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 146345882
6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one
CID 171454890
1-[(4R)-8-[6-(2,3-dichlorophenyl)-5-methyl-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 153313114
2-amino-3-(2,3-dichlorophenyl)-6-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-4-one
CID 155709884
6-(2-amino-6-azaspiro[2.5]octan-6-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165297
3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 153403402
6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 162369004
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 157300798

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 171768826) is 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is Cc1nc(N2CCC3(CC2)Cn2cccc2[C@H]3CC(C)(C)S(N)=O)cc(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is YOAUQBCJTHQYTO-CUQPBNISSA-N. The full InChI is InChI=1S/C26H31Cl2N5O2S/c1-17-30-22(14-23(34)33(17)21-7-4-6-19(27)24(21)28)31-12-9-26(10-13-31)16-32-11-5-8-20(32)18(26)15-25(2,3)36(29)35/h4-8,11,14,18H,9-10,12-13,15-16,29H2,1-3H3/t18-,36?/m1/s1.
What are the key properties of 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 548.54 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171768826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).