1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one

C37H47FN4O5Si — CID 58272186

About 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one (PubChem CID 58272186) has the molecular formula C37H47FN4O5Si and a molecular weight of 674.89 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one
• PubChem CID: 58272186
• Molecular Formula: C37H47FN4O5Si
• Molecular Weight: 674.89 g/mol
• Exact Mass: 674.33
• IUPAC Name: 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one
• SMILES: C[Si](C)(C)CCOCn1c(-c2ccc(OC[C@H](O)CN3CCCC3)cc2)cc2c(Oc3ccc(CC(=O)CC4CC4)c(F)c3)ncnc21
• InChI: InChI=1S/C37H47FN4O5Si/c1-48(2,3)17-16-45-25-42-35(27-8-11-31(12-9-27)46-23-30(44)22-41-14-4-5-15-41)21-33-36(42)39-24-40-37(33)47-32-13-10-28(34(38)20-32)19-29(43)18-26-6-7-26/h8-13,20-21,24,26,30,44H,4-7,14-19,22-23,25H2,1-3H3/t30-/m1/s1
• InChIKey: ACEIJZASUSXOKS-SSEXGKCCSA-N
• XLogP: 7.09
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.89
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
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-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one (CID 58272186) is 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one?

The canonical SMILES for 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one is C[Si](C)(C)CCOCn1c(-c2ccc(OC[C@H](O)CN3CCCC3)cc2)cc2c(Oc3ccc(CC(=O)CC4CC4)c(F)c3)ncnc21.

What is the InChIKey of 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one?

The InChIKey is ACEIJZASUSXOKS-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H47FN4O5Si/c1-48(2,3)17-16-45-25-42-35(27-8-11-31(12-9-27)46-23-30(44)22-41-14-4-5-15-41)21-33-36(42)39-24-40-37(33)47-32-13-10-28(34(38)20-32)19-29(43)18-26-6-7-26/h8-13,20-21,24,26,30,44H,4-7,14-19,22-23,25H2,1-3H3/t30-/m1/s1.

What are the key properties of 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one?

1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one has a molecular weight of 674.89 g/mol, XLogP of 7.09, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[2-fluoro-4-[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58272186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).