3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C39H48F3N7O6S — CID 163243436

IUPAC3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C)NCc2ncc(N3CCOCC3)cn2)c1C(F)(F)F
InChIInChI=1S/C39H48F3N7O6S/c1-24(2)17-26-10-7-9-25(3)32(26)34-33(39(40,41)42)35(47-37(46-34)48-56(52,53)30-12-8-11-27(18-30)36(50)51)55-23-28(19-38(4,5)6)43-22-31-44-20-29(21-45-31)49-13-15-54-16-14-49/h7-12,18,20-21,24,28,43H,13-17,19,22-23H2,1-6H3,(H,50,51)(H,46,47,48)
InChIKeyKXAZOIGRJMSDAE-UHFFFAOYSA-N
MW799.92 g/mol
LogP6.77
Rot. Bonds15

About 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243436) has the molecular formula C39H48F3N7O6S and a molecular weight of 799.92 g/mol. Its IUPAC name is 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243436
Molecular FormulaC39H48F3N7O6S
Molecular Weight799.92 g/mol
Exact Mass799.33
IUPAC Name3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C)NCc2ncc(N3CCOCC3)cn2)c1C(F)(F)F
InChIInChI=1S/C39H48F3N7O6S/c1-24(2)17-26-10-7-9-25(3)32(26)34-33(39(40,41)42)35(47-37(46-34)48-56(52,53)30-12-8-11-27(18-30)36(50)51)55-23-28(19-38(4,5)6)43-22-31-44-20-29(21-45-31)49-13-15-54-16-14-49/h7-12,18,20-21,24,28,43H,13-17,19,22-23H2,1-6H3,(H,50,51)(H,46,47,48)
InChIKeyKXAZOIGRJMSDAE-UHFFFAOYSA-N
XLogP6.77
TPSA168.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.92
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243436) is 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C)NCc2ncc(N3CCOCC3)cn2)c1C(F)(F)F.
What is the InChIKey of 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is KXAZOIGRJMSDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N7O6S/c1-24(2)17-26-10-7-9-25(3)32(26)34-33(39(40,41)42)35(47-37(46-34)48-56(52,53)30-12-8-11-27(18-30)36(50)51)55-23-28(19-38(4,5)6)43-22-31-44-20-29(21-45-31)49-13-15-54-16-14-49/h7-12,18,20-21,24,28,43H,13-17,19,22-23H2,1-6H3,(H,50,51)(H,46,47,48).
What are the key properties of 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 799.92 g/mol, XLogP of 6.77, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).