3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C37H47N7O5S — CID 163244774

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163244774) has the molecular formula C37H47N7O5S and a molecular weight of 701.89 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163244774
• Molecular Formula: C37H47N7O5S
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.34
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2ncc(N3CCC(C)(C)C3)cn2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C37H47N7O5S/c1-24-10-8-11-25(2)33(24)30-17-32(42-35(41-30)43-50(47,48)29-13-9-12-26(16-29)34(45)46)49-22-27(18-36(3,4)5)38-21-31-39-19-28(20-40-31)44-15-14-37(6,7)23-44/h8-13,16-17,19-20,27,38H,14-15,18,21-23H2,1-7H3,(H,45,46)(H,41,42,43)/t27-/m1/s1
• InChIKey: BIHSGJJXQQEWDI-HHHXNRCGSA-N
• XLogP: 6.26
• TPSA: 159.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	6.26
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-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163244774) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2ncc(N3CCC(C)(C)C3)cn2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is BIHSGJJXQQEWDI-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H47N7O5S/c1-24-10-8-11-25(2)33(24)30-17-32(42-35(41-30)43-50(47,48)29-13-9-12-26(16-29)34(45)46)49-22-27(18-36(3,4)5)38-21-31-39-19-28(20-40-31)44-15-14-37(6,7)23-44/h8-13,16-17,19-20,27,38H,14-15,18,21-23H2,1-7H3,(H,45,46)(H,41,42,43)/t27-/m1/s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 701.89 g/mol, XLogP of 6.26, 13 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-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163244774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).