N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide)

C93H93F6N21O9S3 — CID 163780181

About N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide)

N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide) (PubChem CID 163780181) has the molecular formula C93H93F6N21O9S3 and a molecular weight of 1859.09 g/mol. Its IUPAC name is N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide).

Molecular Properties

• Compound Name: N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide)
• PubChem CID: 163780181
• Molecular Formula: C93H93F6N21O9S3
• Molecular Weight: 1859.09 g/mol
• Exact Mass: 1857.65
• IUPAC Name: N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide)
• SMILES: Cc1cnc(N[C@H]2CCCC2N2CC(F)(F)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCC[C@@H]2N2CC(F)(F)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCC[C@H]2N2CC(F)(F)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.O=S=O.O=S=O
• InChI: InChI=1S/3C31H31F2N7O.3O2S/c3*1-18-14-34-30(36-24-10-7-11-26(24)39-16-31(32,33)17-39)37-28(18)23-15-40(21-8-5-4-6-9-21)29-22(23)12-13-25(35-29)27-19(2)38-41-20(27)3;3*1-3-2/h3*4-6,8-9,12-15,24,26H,7,10-11,16-17H2,1-3H3,(H,34,36,37);;;/t24-,26?;24-,26+;24-,26-;;;/m000.../s1
• InChIKey: MNXVUHJGIMKQAQ-CYWGJXMSSA-N
• XLogP: 17.03
• TPSA: 357.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.09
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide)?

The IUPAC name of N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide) (CID 163780181) is N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide).

What is the SMILES notation for N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide)?

The canonical SMILES for N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide) is Cc1cnc(N[C@H]2CCCC2N2CC(F)(F)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCC[C@@H]2N2CC(F)(F)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCC[C@H]2N2CC(F)(F)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.O=S=O.O=S=O.

What is the InChIKey of N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide)?

The InChIKey is MNXVUHJGIMKQAQ-CYWGJXMSSA-N. The full InChI is InChI=1S/3C31H31F2N7O.3O2S/c3*1-18-14-34-30(36-24-10-7-11-26(24)39-16-31(32,33)17-39)37-28(18)23-15-40(21-8-5-4-6-9-21)29-22(23)12-13-25(35-29)27-19(2)38-41-20(27)3;3*1-3-2/h3*4-6,8-9,12-15,24,26H,7,10-11,16-17H2,1-3H3,(H,34,36,37);;;/t24-,26?;24-,26+;24-,26-;;;/m000.../s1.

What are the key properties of N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide)?

N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide) has a molecular weight of 1859.09 g/mol, XLogP of 17.03, 18 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S,2R)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;tris(sulfur dioxide) is sourced from PubChem (CID 163780181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).