1-cyclopropyl-3-[2-fluoro-4-[6-(4-phenylmethoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one

C37H40FN3O4Si — CID 58272144

About 1-cyclopropyl-3-[2-fluoro-4-[6-(4-phenylmethoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[2-fluoro-4-[6-(4-phenylmethoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one (PubChem CID 58272144) has the molecular formula C37H40FN3O4Si and a molecular weight of 637.83 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-fluoro-4-[6-(4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one
• PubChem CID: 58272144
• Molecular Formula: C37H40FN3O4Si
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.28
• IUPAC Name: 1-cyclopropyl-3-[2-fluoro-4-[6-(4-phenylmethoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one
• SMILES: C[Si](C)(C)CCOCn1c(-c2ccc(OCc3ccccc3)cc2)cc2c(Oc3ccc(CC(=O)CC4CC4)c(F)c3)ncnc21
• InChI: InChI=1S/C37H40FN3O4Si/c1-46(2,3)18-17-43-25-41-35(28-11-14-31(15-12-28)44-23-27-7-5-4-6-8-27)22-33-36(41)39-24-40-37(33)45-32-16-13-29(34(38)21-32)20-30(42)19-26-9-10-26/h4-8,11-16,21-22,24,26H,9-10,17-20,23,25H2,1-3H3
• InChIKey: IAQFXIJTKITBLO-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one (CID 58272144) is 1-cyclopropyl-3-[2-fluoro-4-[6-(4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one is C[Si](C)(C)CCOCn1c(-c2ccc(OCc3ccccc3)cc2)cc2c(Oc3ccc(CC(=O)CC4CC4)c(F)c3)ncnc21.

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

The InChIKey is IAQFXIJTKITBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O4Si/c1-46(2,3)18-17-43-25-41-35(28-11-14-31(15-12-28)44-23-27-7-5-4-6-8-27)22-33-36(41)39-24-40-37(33)45-32-16-13-29(34(38)21-32)20-30(42)19-26-9-10-26/h4-8,11-16,21-22,24,26H,9-10,17-20,23,25H2,1-3H3.

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

1-cyclopropyl-3-[2-fluoro-4-[6-(4-phenylmethoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one has a molecular weight of 637.83 g/mol, XLogP of 8.83, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[2-fluoro-4-[6-(4-phenylmethoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58272144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).