3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid

C34H44N4O5S — CID 163245549

IUPAC3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid
SMILESCOC1C[C@H]2CC(NC(COc3cc(-c4c(C)cccc4C)nc(NS(=O)c4cccc(C(=O)O)c4)n3)CC(C)C)C[C@H]2C1
InChIInChI=1S/C34H44N4O5S/c1-20(2)12-27(35-26-13-24-15-28(42-5)16-25(24)14-26)19-43-31-18-30(32-21(3)8-6-9-22(32)4)36-34(37-31)38-44(41)29-11-7-10-23(17-29)33(39)40/h6-11,17-18,20,24-28,35H,12-16,19H2,1-5H3,(H,39,40)(H,36,37,38)/t24-,25+,26?,27?,28?,44?
InChIKeyOOIMRQJRIAXODM-MSTQQPCJSA-N
MW620.82 g/mol
LogP6.18
Rot. Bonds13

About 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid

3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid (PubChem CID 163245549) has the molecular formula C34H44N4O5S and a molecular weight of 620.82 g/mol. Its IUPAC name is 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid.

Molecular Properties

Compound Name3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid
PubChem CID163245549
Molecular FormulaC34H44N4O5S
Molecular Weight620.82 g/mol
Exact Mass620.30
IUPAC Name3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid
SMILESCOC1C[C@H]2CC(NC(COc3cc(-c4c(C)cccc4C)nc(NS(=O)c4cccc(C(=O)O)c4)n3)CC(C)C)C[C@H]2C1
InChIInChI=1S/C34H44N4O5S/c1-20(2)12-27(35-26-13-24-15-28(42-5)16-25(24)14-26)19-43-31-18-30(32-21(3)8-6-9-22(32)4)36-34(37-31)38-44(41)29-11-7-10-23(17-29)33(39)40/h6-11,17-18,20,24-28,35H,12-16,19H2,1-5H3,(H,39,40)(H,36,37,38)/t24-,25+,26?,27?,28?,44?
InChIKeyOOIMRQJRIAXODM-MSTQQPCJSA-N
XLogP6.18
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid with MolForge

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Related Compounds

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 162532607
3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163245512
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(4,4,5,6,6-pentadeuteriospiro[2.3]hexan-5-yl)amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 155169743
4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(methylamino)pentoxy]-2-(sulfinatoamino)pyrimidine
CID 170407957
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005794
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167012408
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(7-oxaspiro[3.5]nonan-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244041
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244685
3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 163245698
3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 169233592
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 167536366

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid?
The IUPAC name of 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid (CID 163245549) is 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid.
What is the SMILES notation for 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid?
The canonical SMILES for 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid is COC1C[C@H]2CC(NC(COc3cc(-c4c(C)cccc4C)nc(NS(=O)c4cccc(C(=O)O)c4)n3)CC(C)C)C[C@H]2C1.
What is the InChIKey of 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid?
The InChIKey is OOIMRQJRIAXODM-MSTQQPCJSA-N. The full InChI is InChI=1S/C34H44N4O5S/c1-20(2)12-27(35-26-13-24-15-28(42-5)16-25(24)14-26)19-43-31-18-30(32-21(3)8-6-9-22(32)4)36-34(37-31)38-44(41)29-11-7-10-23(17-29)33(39)40/h6-11,17-18,20,24-28,35H,12-16,19H2,1-5H3,(H,39,40)(H,36,37,38)/t24-,25+,26?,27?,28?,44?.
What are the key properties of 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid?
3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid has a molecular weight of 620.82 g/mol, XLogP of 6.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoic acid is sourced from PubChem (CID 163245549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).