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

C31H38N4O5S — CID 155169743

IUPAC3-[[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
SMILES[2H]C1([2H])C2(CC2)C([2H])([2H])C1([2H])N[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1)CC(C)C
InChIInChI=1S/C31H38N4O5S/c1-19(2)13-23(32-24-16-31(17-24)11-12-31)18-40-27-15-26(28-20(3)7-5-8-21(28)4)33-30(34-27)35-41(38,39)25-10-6-9-22(14-25)29(36)37/h5-10,14-15,19,23-24,32H,11-13,16-18H2,1-4H3,(H,36,37)(H,33,34,35)/t23-/m1/s1/i16D2,17D2,24D
InChIKeyQFXHUHGKRKZTEX-KWDKKKJBSA-N
MW583.77 g/mol
LogP5.59
Rot. Bonds12

About 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

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 (PubChem CID 155169743) has the molecular formula C31H38N4O5S and a molecular weight of 583.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID155169743
Molecular FormulaC31H38N4O5S
Molecular Weight583.77 g/mol
Exact Mass583.29
IUPAC Name3-[[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
SMILES[2H]C1([2H])C2(CC2)C([2H])([2H])C1([2H])N[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1)CC(C)C
InChIInChI=1S/C31H38N4O5S/c1-19(2)13-23(32-24-16-31(17-24)11-12-31)18-40-27-15-26(28-20(3)7-5-8-21(28)4)33-30(34-27)35-41(38,39)25-10-6-9-22(14-25)29(36)37/h5-10,14-15,19,23-24,32H,11-13,16-18H2,1-4H3,(H,36,37)(H,33,34,35)/t23-/m1/s1/i16D2,17D2,24D
InChIKeyQFXHUHGKRKZTEX-KWDKKKJBSA-N
XLogP5.59
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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-(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-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005758
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
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
3-[[4-[2-amino-3-[1-(trifluoromethyl)cyclopropyl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245354
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])C2(CC2)C([2H])([2H])C1([2H])N[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1)CC(C)C.
What is the InChIKey of 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?
The InChIKey is QFXHUHGKRKZTEX-KWDKKKJBSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-19(2)13-23(32-24-16-31(17-24)11-12-31)18-40-27-15-26(28-20(3)7-5-8-21(28)4)33-30(34-27)35-41(38,39)25-10-6-9-22(14-25)29(36)37/h5-10,14-15,19,23-24,32H,11-13,16-18H2,1-4H3,(H,36,37)(H,33,34,35)/t23-/m1/s1/i16D2,17D2,24D.
What are the key properties of 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?
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 has a molecular weight of 583.77 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155169743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).