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

C37H47N7O5S — CID 171464382

About 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

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 (PubChem CID 171464382) 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)-2,4,4-trimethylpentoxy]pyrimidin-2-yl]sulfamoyl]-N-[[6-[methyl(oxolan-3-yl)amino]pyrazin-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171464382
• Molecular Formula: C37H47N7O5S
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.34
• IUPAC Name: 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
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@H](C)CC(C)(C)C)nc(NS(=O)(=O)c2cccc(C(=O)NCc3cncc(N(C)C4CCOC4)n3)c2)n1
• InChI: InChI=1S/C37H47N7O5S/c1-24(18-37(4,5)6)22-49-33-17-31(34-25(2)10-8-11-26(34)3)41-36(42-33)43-50(46,47)30-13-9-12-27(16-30)35(45)39-20-28-19-38-21-32(40-28)44(7)29-14-15-48-23-29/h8-13,16-17,19,21,24,29H,14-15,18,20,22-23H2,1-7H3,(H,39,45)(H,41,42,43)/t24-,29?/m1/s1
• InChIKey: DUQJMHINIDQNNB-OEXUWWALSA-N
• XLogP: 5.96
• TPSA: 148.53 Ų
• H-Bond Donors: 2
• 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	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc(OC[C@H](C)CC(C)(C)C)nc(NS(=O)(=O)c2cccc(C(=O)NCc3cncc(N(C)C4CCOC4)n3)c2)n1.

What is the InChIKey of 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?

The InChIKey is DUQJMHINIDQNNB-OEXUWWALSA-N. The full InChI is InChI=1S/C37H47N7O5S/c1-24(18-37(4,5)6)22-49-33-17-31(34-25(2)10-8-11-26(34)3)41-36(42-33)43-50(46,47)30-13-9-12-27(16-30)35(45)39-20-28-19-38-21-32(40-28)44(7)29-14-15-48-23-29/h8-13,16-17,19,21,24,29H,14-15,18,20,22-23H2,1-7H3,(H,39,45)(H,41,42,43)/t24-,29?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 701.89 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2,4,4-trimethylpentoxy]pyrimidin-2-yl]sulfamoyl]-N-[[6-[methyl(oxolan-3-yl)amino]pyrazin-2-yl]methyl]benzamide is sourced from PubChem (CID 171464382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).