3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C38H44ClF2N7O5S — CID 176655793

About 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 176655793) has the molecular formula C38H44ClF2N7O5S and a molecular weight of 784.33 g/mol. Its IUPAC name is 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 176655793
• Molecular Formula: C38H44ClF2N7O5S
• Molecular Weight: 784.33 g/mol
• Exact Mass: 783.28
• IUPAC Name: 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CC2CC(F)(F)C2)NCc2cnc3cc(C(C)(C)C)n(C)c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C38H43F2N7O5S.ClH/c1-22-9-7-10-23(2)33(22)29-16-32(45-36(44-29)46-53(50,51)28-12-8-11-25(14-28)35(48)49)52-21-26(13-24-17-38(39,40)18-24)41-19-27-20-42-30-15-31(37(3,4)5)47(6)34(30)43-27;/h7-12,14-16,20,24,26,41H,13,17-19,21H2,1-6H3,(H,48,49)(H,44,45,46);1H
• InChIKey: QMPPLRNZTPUJDC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 161.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.33
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 176655793) is 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OCC(CC2CC(F)(F)C2)NCc2cnc3cc(C(C)(C)C)n(C)c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is QMPPLRNZTPUJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2N7O5S.ClH/c1-22-9-7-10-23(2)33(22)29-16-32(45-36(44-29)46-53(50,51)28-12-8-11-25(14-28)35(48)49)52-21-26(13-24-17-38(39,40)18-24)41-19-27-20-42-30-15-31(37(3,4)5)47(6)34(30)43-27;/h7-12,14-16,20,24,26,41H,13,17-19,21H2,1-6H3,(H,48,49)(H,44,45,46);1H.

What are the key properties of 3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-[2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 784.33 g/mol, XLogP of 7.23, 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-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(3,3-difluorocyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 176655793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).