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

C37H47ClFN7O5S — CID 169093108

About 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

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 (PubChem CID 169093108) has the molecular formula C37H47ClFN7O5S and a molecular weight of 756.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169093108
• Molecular Formula: C37H47ClFN7O5S
• Molecular Weight: 756.35 g/mol
• Exact Mass: 755.30
• IUPAC Name: 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
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CCC(C)(C)F)NCc2cncc(N3CCCC[C@H]3C)n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C37H46FN7O5S.ClH/c1-24-10-8-11-25(2)34(24)31-19-33(43-36(42-31)44-51(48,49)30-14-9-13-27(18-30)35(46)47)50-23-28(15-16-37(4,5)38)40-21-29-20-39-22-32(41-29)45-17-7-6-12-26(45)3;/h8-11,13-14,18-20,22,26,28,40H,6-7,12,15-17,21,23H2,1-5H3,(H,46,47)(H,42,43,44);1H/t26-,28?;/m1./s1
• InChIKey: DWRYOAHKFNIXSG-UFTHRRPOSA-N
• XLogP: 6.92
• TPSA: 159.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.35
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc(OCC(CCC(C)(C)F)NCc2cncc(N3CCCC[C@H]3C)n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 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?

The InChIKey is DWRYOAHKFNIXSG-UFTHRRPOSA-N. The full InChI is InChI=1S/C37H46FN7O5S.ClH/c1-24-10-8-11-25(2)34(24)31-19-33(43-36(42-31)44-51(48,49)30-14-9-13-27(18-30)35(46)47)50-23-28(15-16-37(4,5)38)40-21-29-20-39-22-32(41-29)45-17-7-6-12-26(45)3;/h8-11,13-14,18-20,22,26,28,40H,6-7,12,15-17,21,23H2,1-5H3,(H,46,47)(H,42,43,44);1H/t26-,28?;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 756.35 g/mol, XLogP of 6.92, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169093108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).