3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C38H45N7O6S — CID 169233520

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 169233520) has the molecular formula C38H45N7O6S and a molecular weight of 727.89 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 169233520
• Molecular Formula: C38H45N7O6S
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.32
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](C[C@@H]2CCCCO2)NCc2cnc3cc(C(C)C)n(C)c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C38H45N7O6S/c1-23(2)33-18-32-36(45(33)5)41-28(21-40-32)20-39-27(17-29-13-6-7-15-50-29)22-51-34-19-31(35-24(3)10-8-11-25(35)4)42-38(43-34)44-52(48,49)30-14-9-12-26(16-30)37(46)47/h8-12,14,16,18-19,21,23,27,29,39H,6-7,13,15,17,20,22H2,1-5H3,(H,46,47)(H,42,43,44)/t27-,29+/m1/s1
• InChIKey: KISBVPZSBNJIAF-PXJZQJOASA-N
• XLogP: 6.16
• TPSA: 170.45 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	727.89
LogP ≤ 5	6.16
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)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 169233520) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](C[C@@H]2CCCCO2)NCc2cnc3cc(C(C)C)n(C)c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is KISBVPZSBNJIAF-PXJZQJOASA-N. The full InChI is InChI=1S/C38H45N7O6S/c1-23(2)33-18-32-36(45(33)5)41-28(21-40-32)20-39-27(17-29-13-6-7-15-50-29)22-51-34-19-31(35-24(3)10-8-11-25(35)4)42-38(43-34)44-52(48,49)30-14-9-12-26(16-30)37(46)47/h8-12,14,16,18-19,21,23,27,29,39H,6-7,13,15,17,20,22H2,1-5H3,(H,46,47)(H,42,43,44)/t27-,29+/m1/s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 727.89 g/mol, XLogP of 6.16, 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)-2-[(5-methyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-[(2S)-oxan-2-yl]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 169233520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).