1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)

C67H74N14O14S5 — CID 163470126

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)

1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) (PubChem CID 163470126) has the molecular formula C67H74N14O14S5 and a molecular weight of 1459.75 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide).

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)
• PubChem CID: 163470126
• Molecular Formula: C67H74N14O14S5
• Molecular Weight: 1459.75 g/mol
• Exact Mass: 1458.41
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)
• SMILES: COC(=O)[C@@H]1C[C@H](N)CN(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1C[C@H](Nc2ncc(C)c(-c3cn(-c4ccccc4)c4nc(-c5nccs5)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3nccs3)ccc12.O=S=O.O=S=O
• InChI: InChI=1S/C33H35N7O4S.C22H17N5O2S2.C12H22N2O4.2O2S/c1-20-16-35-31(36-22-15-21(30(41)43-5)17-39(18-22)32(42)44-33(2,3)4)38-27(20)25-19-40(23-9-7-6-8-10-23)28-24(25)11-12-26(37-28)29-34-13-14-45-29;1-14-12-24-22(31(2,28)29)26-19(14)17-13-27(15-6-4-3-5-7-15)20-16(17)8-9-18(25-20)21-23-10-11-30-21;1-12(2,3)18-11(16)14-6-8(10(15)17-4)5-9(13)7-14;2*1-3-2/h6-14,16,19,21-22H,15,17-18H2,1-5H3,(H,35,36,38);3-13H,1-2H3;8-9H,5-7,13H2,1-4H3;;/t21-,22+;;8-,9+;;/m1.1../s1
• InChIKey: BVWJGZNHBKSUQR-YGMLXYGRSA-N
• XLogP: 9.85
• TPSA: 365.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.75
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)?

The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) (CID 163470126) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide).

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) is COC(=O)[C@@H]1C[C@H](N)CN(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1C[C@H](Nc2ncc(C)c(-c3cn(-c4ccccc4)c4nc(-c5nccs5)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3nccs3)ccc12.O=S=O.O=S=O.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)?

The InChIKey is BVWJGZNHBKSUQR-YGMLXYGRSA-N. The full InChI is InChI=1S/C33H35N7O4S.C22H17N5O2S2.C12H22N2O4.2O2S/c1-20-16-35-31(36-22-15-21(30(41)43-5)17-39(18-22)32(42)44-33(2,3)4)38-27(20)25-19-40(23-9-7-6-8-10-23)28-24(25)11-12-26(37-28)29-34-13-14-45-29;1-14-12-24-22(31(2,28)29)26-19(14)17-13-27(15-6-4-3-5-7-15)20-16(17)8-9-18(25-20)21-23-10-11-30-21;1-12(2,3)18-11(16)14-6-8(10(15)17-4)5-9(13)7-14;2*1-3-2/h6-14,16,19,21-22H,15,17-18H2,1-5H3,(H,35,36,38);3-13H,1-2H3;8-9H,5-7,13H2,1-4H3;;/t21-,22+;;8-,9+;;/m1.1../s1.

What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)?

1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) has a molecular weight of 1459.75 g/mol, XLogP of 9.85, 11 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) is sourced from PubChem (CID 163470126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).