tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide

C56H64N16O8S — CID 163534434

About tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide

tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide (PubChem CID 163534434) has the molecular formula C56H64N16O8S and a molecular weight of 1121.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
• PubChem CID: 163534434
• Molecular Formula: C56H64N16O8S
• Molecular Weight: 1121.30 g/mol
• Exact Mass: 1120.48
• IUPAC Name: tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
• SMILES: Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)c[nH]c3n2)no1.Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)cn(-c4ccccc4)c3n2)no1.O=S=O
• InChI: InChI=1S/C31H34N8O3.C25H30N8O3.O2S/c1-19-16-32-29(34-21-10-9-15-38(17-21)30(40)41-31(3,4)5)36-26(19)24-18-39(22-11-7-6-8-12-22)28-23(24)13-14-25(35-28)27-33-20(2)42-37-27;1-14-11-27-23(29-16-7-6-10-33(13-16)24(34)35-25(3,4)5)31-20(14)18-12-26-21-17(18)8-9-19(30-21)22-28-15(2)36-32-22;1-3-2/h6-8,11-14,16,18,21H,9-10,15,17H2,1-5H3,(H,32,34,36);8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,26,30)(H,27,29,31);/t21-;16-;/m00./s1
• InChIKey: DVTBJSASOHZUEF-DXBMHXTQSA-N
• XLogP: 9.79
• TPSA: 293.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.30
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?

The IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide (CID 163534434) is tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide.

What is the SMILES notation for tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?

The canonical SMILES for tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide is Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)c[nH]c3n2)no1.Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)cn(-c4ccccc4)c3n2)no1.O=S=O.

What is the InChIKey of tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?

The InChIKey is DVTBJSASOHZUEF-DXBMHXTQSA-N. The full InChI is InChI=1S/C31H34N8O3.C25H30N8O3.O2S/c1-19-16-32-29(34-21-10-9-15-38(17-21)30(40)41-31(3,4)5)36-26(19)24-18-39(22-11-7-6-8-12-22)28-23(24)13-14-25(35-28)27-33-20(2)42-37-27;1-14-11-27-23(29-16-7-6-10-33(13-16)24(34)35-25(3,4)5)31-20(14)18-12-26-21-17(18)8-9-19(30-21)22-28-15(2)36-32-22;1-3-2/h6-8,11-14,16,18,21H,9-10,15,17H2,1-5H3,(H,32,34,36);8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,26,30)(H,27,29,31);/t21-;16-;/m00./s1.

What are the key properties of tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?

tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide has a molecular weight of 1121.30 g/mol, XLogP of 9.79, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide is sourced from PubChem (CID 163534434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).