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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide

C59H64N14O10S3 — CID 163589610

About 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide

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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide (PubChem CID 163589610) has the molecular formula C59H64N14O10S3 and a molecular weight of 1225.45 g/mol. Its IUPAC name is 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide.

Molecular Properties

• Compound Name: 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide
• PubChem CID: 163589610
• Molecular Formula: C59H64N14O10S3
• Molecular Weight: 1225.45 g/mol
• Exact Mass: 1224.41
• IUPAC Name: 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide
• SMILES: 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(N[C@H]2C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2nc(-c3nccs3)ccc12.O=S=O
• InChI: InChI=1S/C33H35N7O4S.C26H29N7O4S.O2S/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;1-14-10-29-24(30-16-9-15(23(34)35)12-33(13-16)25(36)37-26(2,3)4)32-20(14)18-11-28-21-17(18)5-6-19(31-21)22-27-7-8-38-22;1-3-2/h6-14,16,19,21-22H,15,17-18H2,1-5H3,(H,35,36,38);5-8,10-11,15-16H,9,12-13H2,1-4H3,(H,28,31)(H,34,35)(H,29,30,32);/t21-,22+;15-,16+;/m11./s1
• InChIKey: GOKYHPUZJPISER-BRBZLGGVSA-N
• XLogP: 10.03
• TPSA: 304.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.45
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-[[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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide?

The IUPAC name of 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide (CID 163589610) is 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide.

What is the SMILES notation for 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide?

The canonical SMILES for 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide is 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(N[C@H]2C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2nc(-c3nccs3)ccc12.O=S=O.

What is the InChIKey of 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide?

The InChIKey is GOKYHPUZJPISER-BRBZLGGVSA-N. The full InChI is InChI=1S/C33H35N7O4S.C26H29N7O4S.O2S/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;1-14-10-29-24(30-16-9-15(23(34)35)12-33(13-16)25(36)37-26(2,3)4)32-20(14)18-11-28-21-17(18)5-6-19(31-21)22-27-7-8-38-22;1-3-2/h6-14,16,19,21-22H,15,17-18H2,1-5H3,(H,35,36,38);5-8,10-11,15-16H,9,12-13H2,1-4H3,(H,28,31)(H,34,35)(H,29,30,32);/t21-,22+;15-,16+;/m11./s1.

What are the key properties of 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide?

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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide has a molecular weight of 1225.45 g/mol, XLogP of 10.03, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid;sulfur dioxide is sourced from PubChem (CID 163589610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).