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

C60H70N14O6S3 — CID 163990129

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

tert-butyl (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide (PubChem CID 163990129) has the molecular formula C60H70N14O6S3 and a molecular weight of 1179.51 g/mol. Its IUPAC name is tert-butyl (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide.

Molecular Properties

• Compound Name: tert-butyl (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
• PubChem CID: 163990129
• Molecular Formula: C60H70N14O6S3
• Molecular Weight: 1179.51 g/mol
• Exact Mass: 1178.48
• IUPAC Name: tert-butyl (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
• SMILES: Cc1cnc(N[C@@H]2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)nc1-c1c[nH]c2nc(-c3nccs3)ccc12.Cc1cnc(N[C@@H]2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3nccs3)ccc12.O=S=O
• InChI: InChI=1S/C33H37N7O2S.C27H33N7O2S.O2S/c1-21-17-35-30(36-22-16-33(5,6)20-39(18-22)31(41)42-32(2,3)4)38-27(21)25-19-40(23-10-8-7-9-11-23)28-24(25)12-13-26(37-28)29-34-14-15-43-29;1-16-12-30-24(31-17-11-27(5,6)15-34(14-17)25(35)36-26(2,3)4)33-21(16)19-13-29-22-18(19)7-8-20(32-22)23-28-9-10-37-23;1-3-2/h7-15,17,19,22H,16,18,20H2,1-6H3,(H,35,36,38);7-10,12-13,17H,11,14-15H2,1-6H3,(H,29,32)(H,30,31,33);/t22-;17-;/m00./s1
• InChIKey: TZWILQJLDSIHLC-DUMYQWIXSA-N
• XLogP: 12.59
• TPSA: 241.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.51
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of tert-butyl (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide (CID 163990129) is tert-butyl (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-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 (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?

The canonical SMILES for tert-butyl (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide is Cc1cnc(N[C@@H]2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)nc1-c1c[nH]c2nc(-c3nccs3)ccc12.Cc1cnc(N[C@@H]2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3nccs3)ccc12.O=S=O.

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

The InChIKey is TZWILQJLDSIHLC-DUMYQWIXSA-N. The full InChI is InChI=1S/C33H37N7O2S.C27H33N7O2S.O2S/c1-21-17-35-30(36-22-16-33(5,6)20-39(18-22)31(41)42-32(2,3)4)38-27(21)25-19-40(23-10-8-7-9-11-23)28-24(25)12-13-26(37-28)29-34-14-15-43-29;1-16-12-30-24(31-17-11-27(5,6)15-34(14-17)25(35)36-26(2,3)4)33-21(16)19-13-29-22-18(19)7-8-20(32-22)23-28-9-10-37-23;1-3-2/h7-15,17,19,22H,16,18,20H2,1-6H3,(H,35,36,38);7-10,12-13,17H,11,14-15H2,1-6H3,(H,29,32)(H,30,31,33);/t22-;17-;/m00./s1.

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

tert-butyl (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide has a molecular weight of 1179.51 g/mol, XLogP of 12.59, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-3,3-dimethyl-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-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide is sourced from PubChem (CID 163990129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).