tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate

C37H43F2N7O3SSi — CID 166070731

About tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate (PubChem CID 166070731) has the molecular formula C37H43F2N7O3SSi and a molecular weight of 731.95 g/mol. Its IUPAC name is tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
• PubChem CID: 166070731
• Molecular Formula: C37H43F2N7O3SSi
• Molecular Weight: 731.95 g/mol
• Exact Mass: 731.29
• IUPAC Name: tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
• SMILES: Cc1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCC(NC(=O)OC(C)(C)C)(c6ccc(F)cc6F)CC5)nc(C#N)c34)cc2s1
• InChI: InChI=1S/C37H43F2N7O3SSi/c1-23-41-29-11-8-24(18-31(29)50-23)26-21-46(22-48-16-17-51(5,6)7)33-32(26)30(20-40)42-34(43-33)45-14-12-37(13-15-45,44-35(47)49-36(2,3)4)27-10-9-25(38)19-28(27)39/h8-11,18-19,21H,12-17,22H2,1-7H3,(H,44,47)
• InChIKey: HUXAXGYKBJELPD-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 118.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.95
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate (CID 166070731) is tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate is Cc1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCC(NC(=O)OC(C)(C)C)(c6ccc(F)cc6F)CC5)nc(C#N)c34)cc2s1.

What is the InChIKey of tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate?

The InChIKey is HUXAXGYKBJELPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N7O3SSi/c1-23-41-29-11-8-24(18-31(29)50-23)26-21-46(22-48-16-17-51(5,6)7)33-32(26)30(20-40)42-34(43-33)45-14-12-37(13-15-45,44-35(47)49-36(2,3)4)27-10-9-25(38)19-28(27)39/h8-11,18-19,21H,12-17,22H2,1-7H3,(H,44,47).

What are the key properties of tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate?

tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate has a molecular weight of 731.95 g/mol, XLogP of 8.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-cyano-5-(2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 166070731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).