Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate

C₄₃H₅₈Cl₂N₁₀O₆S — CID 159455512

About Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate

Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate (PubChem CID 159455512) has the molecular formula C₄₃H₅₈Cl₂N₁₀O₆S and a molecular weight of 942.14 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate
• PubChem CID: 159455512
• Molecular Formula: C₄₃H₅₈Cl₂N₁₀O₆S
• Molecular Weight: 942.14 g/mol
• Exact Mass: 940.54
• IUPAC Name: tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate
• SMILES: [2H]C([2H])([2H])N(c1nc(Cl)nc2[nH]ccc12)C1([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C1([2H])C([2H])([2H])[2H].[2H]C([2H])([2H])N(c1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C1([2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C25H32ClN5O4S.C18H26ClN5O2/c1-16-7-9-18(10-8-16)36(33,34)31-14-12-19-21(27-23(26)28-22(19)31)29(6)20-15-30(13-11-17(20)2)24(32)35-25(3,4)5;1-11-7-9-24(17(25)26-18(2,3)4)10-13(11)23(5)15-12-6-8-20-14(12)21-16(19)22-15/h7-10,12,14,17,20H,11,13,15H2,1-6H3;6,8,11,13H,7,9-10H2,1-5H3,(H,20,21,22)/i2D3,6D3,11D2,13D2,15D2,17D,20D;1D3,5D3,7D2,9D2,10D2,11D,13D
• InChIKey: LTXOZLFMZBTZQD-ZHIOYOCUSA-N
• XLogP: 8.40
• TPSA: 171.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.14
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate (CID 159455512) is tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate is [2H]C([2H])([2H])N(c1nc(Cl)nc2[nH]ccc12)C1([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C1([2H])C([2H])([2H])[2H].[2H]C([2H])([2H])N(c1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C1([2H])C([2H])([2H])[2H].

What is the InChIKey of Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate?

The InChIKey is LTXOZLFMZBTZQD-ZHIOYOCUSA-N. The full InChI is InChI=1S/C25H32ClN5O4S.C18H26ClN5O2/c1-16-7-9-18(10-8-16)36(33,34)31-14-12-19-21(27-23(26)28-22(19)31)29(6)20-15-30(13-11-17(20)2)24(32)35-25(3,4)5;1-11-7-9-24(17(25)26-18(2,3)4)10-13(11)23(5)15-12-6-8-20-14(12)21-16(19)22-15/h7-10,12,14,17,20H,11,13,15H2,1-6H3;6,8,11,13H,7,9-10H2,1-5H3,(H,20,21,22)/i2D3,6D3,11D2,13D2,15D2,17D,20D;1D3,5D3,7D2,9D2,10D2,11D,13D.

What are the key properties of Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate?

Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate has a molecular weight of 942.14 g/mol, XLogP of 8.40, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate;tert-butyl 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-2,2,3,4,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 159455512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159455512 — identifiers, structure, computed properties (public domain)

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