3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C37H43ClN6O7S — CID 176655718

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 176655718) has the molecular formula C37H43ClN6O7S and a molecular weight of 751.31 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 176655718
• Molecular Formula: C37H43ClN6O7S
• Molecular Weight: 751.31 g/mol
• Exact Mass: 750.26
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC2CCCOC2)NCc2cnc3oc(C(C)C)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C37H42N6O7S.ClH/c1-22(2)32-16-31-35(50-32)39-19-28(40-31)18-38-27(14-25-10-7-13-48-20-25)21-49-33-17-30(34-23(3)8-5-9-24(34)4)41-37(42-33)43-51(46,47)29-12-6-11-26(15-29)36(44)45;/h5-6,8-9,11-12,15-17,19,22,25,27,38H,7,10,13-14,18,20-21H2,1-4H3,(H,44,45)(H,41,42,43);1H/t25?,27-;/m1./s1
• InChIKey: BEGPZFPTPWTBPN-IMFLJNHTSA-N
• XLogP: 6.69
• TPSA: 178.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.31
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 176655718) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@@H](CC2CCCOC2)NCc2cnc3oc(C(C)C)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is BEGPZFPTPWTBPN-IMFLJNHTSA-N. The full InChI is InChI=1S/C37H42N6O7S.ClH/c1-22(2)32-16-31-35(50-32)39-19-28(40-31)18-38-27(14-25-10-7-13-48-20-25)21-49-33-17-30(34-23(3)8-5-9-24(34)4)41-37(42-33)43-51(46,47)29-12-6-11-26(15-29)36(44)45;/h5-6,8-9,11-12,15-17,19,22,25,27,38H,7,10,13-14,18,20-21H2,1-4H3,(H,44,45)(H,41,42,43);1H/t25?,27-;/m1./s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 751.31 g/mol, XLogP of 6.69, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 176655718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).