[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]carbamic acid

C33H35F2N7O3SSi — CID 175804804

About [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]carbamic acid

[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]carbamic acid (PubChem CID 175804804) has the molecular formula C33H35F2N7O3SSi and a molecular weight of 675.84 g/mol. Its IUPAC name is [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]carbamic acid.

Molecular Properties

• Compound Name: [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]carbamic acid
• PubChem CID: 175804804
• Molecular Formula: C33H35F2N7O3SSi
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.23
• IUPAC Name: [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]carbamic acid
• SMILES: Cc1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCC(NC(=O)O)(c6ccc(F)cc6F)CC5)nc(C#N)c34)cc2s1
• InChI: InChI=1S/C33H35F2N7O3SSi/c1-20-37-26-8-5-21(15-28(26)46-20)23-18-42(19-45-13-14-47(2,3)4)30-29(23)27(17-36)38-31(39-30)41-11-9-33(10-12-41,40-32(43)44)24-7-6-22(34)16-25(24)35/h5-8,15-16,18,40H,9-14,19H2,1-4H3,(H,43,44)
• InChIKey: CRQXJDQCOAXINA-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 129.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [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]carbamic acid?

The IUPAC name of [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]carbamic acid (CID 175804804) is [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]carbamic acid.

What is the SMILES notation for [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]carbamic acid?

The canonical SMILES for [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]carbamic acid is Cc1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCC(NC(=O)O)(c6ccc(F)cc6F)CC5)nc(C#N)c34)cc2s1.

What is the InChIKey of [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]carbamic acid?

The InChIKey is CRQXJDQCOAXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N7O3SSi/c1-20-37-26-8-5-21(15-28(26)46-20)23-18-42(19-45-13-14-47(2,3)4)30-29(23)27(17-36)38-31(39-30)41-11-9-33(10-12-41,40-32(43)44)24-7-6-22(34)16-25(24)35/h5-8,15-16,18,40H,9-14,19H2,1-4H3,(H,43,44).

What are the key properties of [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]carbamic acid?

[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]carbamic acid has a molecular weight of 675.84 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [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]carbamic acid is sourced from PubChem (CID 175804804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).