2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid

C25H33N5O3S — CID 74734458

IUPAC2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1nc(-c2ccc(N(C)C)cc2)cc(C2CN3CCC2CC3CNC(=O)CSCC(=O)O)n1
InChIInChI=1S/C25H33N5O3S/c1-16-27-22(17-4-6-19(7-5-17)29(2)3)11-23(28-16)21-13-30-9-8-18(21)10-20(30)12-26-24(31)14-34-15-25(32)33/h4-7,11,18,20-21H,8-10,12-15H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyKZSFZYQCESCBCQ-UHFFFAOYSA-N
MW483.64 g/mol
LogP2.63
Rot. Bonds9

About 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 74734458) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID74734458
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1nc(-c2ccc(N(C)C)cc2)cc(C2CN3CCC2CC3CNC(=O)CSCC(=O)O)n1
InChIInChI=1S/C25H33N5O3S/c1-16-27-22(17-4-6-19(7-5-17)29(2)3)11-23(28-16)21-13-30-9-8-18(21)10-20(30)12-26-24(31)14-34-15-25(32)33/h4-7,11,18,20-21H,8-10,12-15H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyKZSFZYQCESCBCQ-UHFFFAOYSA-N
XLogP2.63
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 163180110
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 74505655
N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 163143365
2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 26742364
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74505675
N-[4-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40776839
4-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoic acid
CID 40777143
5-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 162808614
[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 26742356
3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 26742376
N-[[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734326
2-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 26742370

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid (CID 74734458) is 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid is Cc1nc(-c2ccc(N(C)C)cc2)cc(C2CN3CCC2CC3CNC(=O)CSCC(=O)O)n1.
What is the InChIKey of 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is KZSFZYQCESCBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-16-27-22(17-4-6-19(7-5-17)29(2)3)11-23(28-16)21-13-30-9-8-18(21)10-20(30)12-26-24(31)14-34-15-25(32)33/h4-7,11,18,20-21H,8-10,12-15H2,1-3H3,(H,26,31)(H,32,33).
What are the key properties of 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 483.64 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 74734458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).