3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid

C43H53N7O5S — CID 169233032

IUPAC3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC23CC(C2)C3)NCc2cnc3cc(C(C)(C)C)n(C)c3n2)c1C
InChIInChI=1S/C43H53N7O5S/c1-25(2)15-29-12-9-11-26(3)36(29)37-27(4)39(48-41(47-37)49-56(53,54)33-14-10-13-30(16-33)40(51)52)55-24-31(21-43-18-28(19-43)20-43)44-22-32-23-45-34-17-35(42(5,6)7)50(8)38(34)46-32/h9-14,16-17,23,25,28,31,44H,15,18-22,24H2,1-8H3,(H,51,52)(H,47,48,49)/t28?,31-,43?/m1/s1
InChIKeyCBNUTAATKUBPAS-YFIQCWDNSA-N
MW780.01 g/mol
LogP7.76
Rot. Bonds15

About 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 169233032) has the molecular formula C43H53N7O5S and a molecular weight of 780.01 g/mol. Its IUPAC name is 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID169233032
Molecular FormulaC43H53N7O5S
Molecular Weight780.01 g/mol
Exact Mass779.38
IUPAC Name3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC23CC(C2)C3)NCc2cnc3cc(C(C)(C)C)n(C)c3n2)c1C
InChIInChI=1S/C43H53N7O5S/c1-25(2)15-29-12-9-11-26(3)36(29)37-27(4)39(48-41(47-37)49-56(53,54)33-14-10-13-30(16-33)40(51)52)55-24-31(21-43-18-28(19-43)20-43)44-22-32-23-45-34-17-35(42(5,6)7)50(8)38(34)46-32/h9-14,16-17,23,25,28,31,44H,15,18-22,24H2,1-8H3,(H,51,52)(H,47,48,49)/t28?,31-,43?/m1/s1
InChIKeyCBNUTAATKUBPAS-YFIQCWDNSA-N
XLogP7.76
TPSA161.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.01
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655793
3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 170167362
3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243398
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233520
3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 170168812
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655676
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243129
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243247
3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242967
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233418
3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 170168185
3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655766

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 169233032) is 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC23CC(C2)C3)NCc2cnc3cc(C(C)(C)C)n(C)c3n2)c1C.
What is the InChIKey of 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is CBNUTAATKUBPAS-YFIQCWDNSA-N. The full InChI is InChI=1S/C43H53N7O5S/c1-25(2)15-29-12-9-11-26(3)36(29)37-27(4)39(48-41(47-37)49-56(53,54)33-14-10-13-30(16-33)40(51)52)55-24-31(21-43-18-28(19-43)20-43)44-22-32-23-45-34-17-35(42(5,6)7)50(8)38(34)46-32/h9-14,16-17,23,25,28,31,44H,15,18-22,24H2,1-8H3,(H,51,52)(H,47,48,49)/t28?,31-,43?/m1/s1.
What are the key properties of 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 780.01 g/mol, XLogP of 7.76, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 169233032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).