3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C38H46N8O7S — CID 163244048

IUPAC3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1cc(O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NCc2cncc(N(C)C3CCC3)n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C38H46N8O7S/c1-23-10-7-11-24(2)34(23)29-17-33(43-36(42-29)44-54(50,51)28-15-8-12-25(16-28)35(47)48)52-31-22-46(37(49)53-38(3,4)5)21-30(31)40-19-26-18-39-20-32(41-26)45(6)27-13-9-14-27/h7-8,10-12,15-18,20,27,30-31,40H,9,13-14,19,21-22H2,1-6H3,(H,47,48)(H,42,43,44)/t30-,31-/m1/s1
InChIKeySNWXLTVZARPLGD-FIRIVFDPSA-N
MW758.90 g/mol
LogP5.19
Rot. Bonds12

About 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163244048) has the molecular formula C38H46N8O7S and a molecular weight of 758.90 g/mol. Its IUPAC name is 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163244048
Molecular FormulaC38H46N8O7S
Molecular Weight758.90 g/mol
Exact Mass758.32
IUPAC Name3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1cc(O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NCc2cncc(N(C)C3CCC3)n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C38H46N8O7S/c1-23-10-7-11-24(2)34(23)29-17-33(43-36(42-29)44-54(50,51)28-15-8-12-25(16-28)35(47)48)52-31-22-46(37(49)53-38(3,4)5)21-30(31)40-19-26-18-39-20-32(41-26)45(6)27-13-9-14-27/h7-8,10-12,15-18,20,27,30-31,40H,9,13-14,19,21-22H2,1-6H3,(H,47,48)(H,42,43,44)/t30-,31-/m1/s1
InChIKeySNWXLTVZARPLGD-FIRIVFDPSA-N
XLogP5.19
TPSA189.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.90
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244895
3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243788
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2,4,4-trimethylpentoxy]pyrimidin-2-yl]sulfamoyl]-N-[[6-[methyl(oxolan-3-yl)amino]pyrazin-2-yl]methyl]benzamide
CID 171464382
3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen
CID 163245971
3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005917
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005915
3-[[4-(2,6-dimethylphenyl)-6-[5-fluoro-5-methyl-2-[[6-[(2R)-2-methylpiperidin-1-yl]pyrazin-2-yl]methylamino]hexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093108
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-[[6-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245993
3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 170384785
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163244048) is 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NCc2cncc(N(C)C3CCC3)n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is SNWXLTVZARPLGD-FIRIVFDPSA-N. The full InChI is InChI=1S/C38H46N8O7S/c1-23-10-7-11-24(2)34(23)29-17-33(43-36(42-29)44-54(50,51)28-15-8-12-25(16-28)35(47)48)52-31-22-46(37(49)53-38(3,4)5)21-30(31)40-19-26-18-39-20-32(41-26)45(6)27-13-9-14-27/h7-8,10-12,15-18,20,27,30-31,40H,9,13-14,19,21-22H2,1-6H3,(H,47,48)(H,42,43,44)/t30-,31-/m1/s1.
What are the key properties of 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 758.90 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163244048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).