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

C41H42ClN5O5SSi — CID 140846360

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

[4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (PubChem CID 140846360) has the molecular formula C41H42ClN5O5SSi and a molecular weight of 780.42 g/mol. Its IUPAC name is [4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
• PubChem CID: 140846360
• Molecular Formula: C41H42ClN5O5SSi
• Molecular Weight: 780.42 g/mol
• Exact Mass: 779.24
• IUPAC Name: [4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
• SMILES: CC(C)(C)[Si](OC[C@@H]1C[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1S(C)(=O)=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H42ClN5O5SSi/c1-41(2,3)54(32-16-10-6-11-17-32,33-18-12-7-13-19-33)51-26-29-22-28(25-47(29)53(4,49)50)46-40-37-35(24-43-39(37)44-27-45-40)38(48)34-21-20-31(23-36(34)42)52-30-14-8-5-9-15-30/h5-21,23-24,27-29H,22,25-26H2,1-4H3,(H2,43,44,45,46)/t28-,29+/m1/s1
• InChIKey: JQGPCKNLEYLMJY-WDYNHAJCSA-N
• XLogP: 7.03
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.42
LogP ≤ 5	7.03
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-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?

The IUPAC name of [4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (CID 140846360) is [4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.

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

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

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

The InChIKey is JQGPCKNLEYLMJY-WDYNHAJCSA-N. The full InChI is InChI=1S/C41H42ClN5O5SSi/c1-41(2,3)54(32-16-10-6-11-17-32,33-18-12-7-13-19-33)51-26-29-22-28(25-47(29)53(4,49)50)46-40-37-35(24-43-39(37)44-27-45-40)38(48)34-21-20-31(23-36(34)42)52-30-14-8-5-9-15-30/h5-21,23-24,27-29H,22,25-26H2,1-4H3,(H2,43,44,45,46)/t28-,29+/m1/s1.

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

[4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone has a molecular weight of 780.42 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone is sourced from PubChem (CID 140846360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).