3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)

C47H40N10O7S3 — CID 163418965

About 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)

3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide) (PubChem CID 163418965) has the molecular formula C47H40N10O7S3 and a molecular weight of 953.10 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide).

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)
• PubChem CID: 163418965
• Molecular Formula: C47H40N10O7S3
• Molecular Weight: 953.10 g/mol
• Exact Mass: 952.22
• IUPAC Name: 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)
• SMILES: CSc1ncc(C)c(-c2cn(-c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1.Cc1cnc(=O)[nH]c1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.O=S=O
• InChI: InChI=1S/C24H21N5OS.C23H19N5O2.2O2S/c1-14-12-25-24(31-4)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-30-16(21)3;1-13-11-24-23(29)26-21(13)18-12-28(16-7-5-4-6-8-16)22-17(18)9-10-19(25-22)20-14(2)27-30-15(20)3;2*1-3-2/h5-13H,1-4H3;4-12H,1-3H3,(H,24,26,29)
• InChIKey: AGVASENXEWMXCE-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 227.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.10
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)?

The IUPAC name of 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide) (CID 163418965) is 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide).

What is the SMILES notation for 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)?

The canonical SMILES for 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide) is CSc1ncc(C)c(-c2cn(-c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1.Cc1cnc(=O)[nH]c1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.O=S=O.

What is the InChIKey of 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)?

The InChIKey is AGVASENXEWMXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS.C23H19N5O2.2O2S/c1-14-12-25-24(31-4)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-30-16(21)3;1-13-11-24-23(29)26-21(13)18-12-28(16-7-5-4-6-8-16)22-17(18)9-10-19(25-22)20-14(2)27-30-15(20)3;2*1-3-2/h5-13H,1-4H3;4-12H,1-3H3,(H,24,26,29);;.

What are the key properties of 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)?

3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide) has a molecular weight of 953.10 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide) is sourced from PubChem (CID 163418965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).