[4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone

C42H44ClN5O5SSi — CID 140846333

About [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone

[4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (PubChem CID 140846333) has the molecular formula C42H44ClN5O5SSi and a molecular weight of 794.45 g/mol. Its IUPAC name is [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
• PubChem CID: 140846333
• Molecular Formula: C42H44ClN5O5SSi
• Molecular Weight: 794.45 g/mol
• Exact Mass: 793.25
• IUPAC Name: [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
• SMILES: CC(C)(C)[Si](OCC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1S(C)(=O)=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H44ClN5O5SSi/c1-42(2,3)55(33-16-10-6-11-17-33,34-18-12-7-13-19-34)52-27-30-21-20-29(26-48(30)54(4,50)51)47-41-38-36(25-44-40(38)45-28-46-41)39(49)35-23-22-32(24-37(35)43)53-31-14-8-5-9-15-31/h5-19,22-25,28-30H,20-21,26-27H2,1-4H3,(H2,44,45,46,47)
• InChIKey: IXHLZCYNHIMZCX-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.45
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?

The IUPAC name of [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (CID 140846333) is [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.

What is the SMILES notation for [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?

The canonical SMILES for [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone is CC(C)(C)[Si](OCC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1S(C)(=O)=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?

The InChIKey is IXHLZCYNHIMZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN5O5SSi/c1-42(2,3)55(33-16-10-6-11-17-33,34-18-12-7-13-19-34)52-27-30-21-20-29(26-48(30)54(4,50)51)47-41-38-36(25-44-40(38)45-28-46-41)39(49)35-23-22-32(24-37(35)43)53-31-14-8-5-9-15-31/h5-19,22-25,28-30H,20-21,26-27H2,1-4H3,(H2,44,45,46,47).

What are the key properties of [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?

[4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone has a molecular weight of 794.45 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone is sourced from PubChem (CID 140846333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).