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

C38H45ClN6O7S — CID 176655788

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

3-[[4-[(2R)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 176655788) has the molecular formula C38H45ClN6O7S and a molecular weight of 765.33 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 176655788
• Molecular Formula: C38H45ClN6O7S
• Molecular Weight: 765.33 g/mol
• Exact Mass: 764.28
• IUPAC Name: 3-[[4-[(2R)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](C[C@H]2CCCCO2)NCc2cnc3oc(C(C)(C)C)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C38H44N6O7S.ClH/c1-23-10-8-11-24(2)34(23)30-19-33(43-37(42-30)44-52(47,48)29-14-9-12-25(16-29)36(45)46)50-22-26(17-28-13-6-7-15-49-28)39-20-27-21-40-35-31(41-27)18-32(51-35)38(3,4)5;/h8-12,14,16,18-19,21,26,28,39H,6-7,13,15,17,20,22H2,1-5H3,(H,45,46)(H,42,43,44);1H/t26-,28-;/m1./s1
• InChIKey: MBZUMHRKBXRGNF-SEDDDLTMSA-N
• XLogP: 7.01
• TPSA: 178.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.33
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(2R)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 176655788) is 3-[[4-[(2R)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

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

The canonical SMILES for 3-[[4-[(2R)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@@H](C[C@H]2CCCCO2)NCc2cnc3oc(C(C)(C)C)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

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

The InChIKey is MBZUMHRKBXRGNF-SEDDDLTMSA-N. The full InChI is InChI=1S/C38H44N6O7S.ClH/c1-23-10-8-11-24(2)34(23)30-19-33(43-37(42-30)44-52(47,48)29-14-9-12-25(16-29)36(45)46)50-22-26(17-28-13-6-7-15-49-28)39-20-27-21-40-35-31(41-27)18-32(51-35)38(3,4)5;/h8-12,14,16,18-19,21,26,28,39H,6-7,13,15,17,20,22H2,1-5H3,(H,45,46)(H,42,43,44);1H/t26-,28-;/m1./s1.

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

3-[[4-[(2R)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 765.33 g/mol, XLogP of 7.01, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 176655788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).