1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one

C36H47ClN4O4Si — CID 58272349

About 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one

1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one (PubChem CID 58272349) has the molecular formula C36H47ClN4O4Si and a molecular weight of 663.34 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
• PubChem CID: 58272349
• Molecular Formula: C36H47ClN4O4Si
• Molecular Weight: 663.34 g/mol
• Exact Mass: 662.31
• IUPAC Name: 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
• SMILES: CCN(CC)CCOc1ccc(-c2cc3c(Oc4ccc(CC(=O)CC5CC5)c(Cl)c4)ncnc3n2COCC[Si](C)(C)C)cc1
• InChI: InChI=1S/C36H47ClN4O4Si/c1-6-40(7-2)16-17-44-30-13-10-27(11-14-30)34-23-32-35(41(34)25-43-18-19-46(3,4)5)38-24-39-36(32)45-31-15-12-28(33(37)22-31)21-29(42)20-26-8-9-26/h10-15,22-24,26H,6-9,16-21,25H2,1-5H3
• InChIKey: RBJYNPHMSMCNRT-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.34
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one?

The IUPAC name of 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one (CID 58272349) is 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one.

What is the SMILES notation for 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one?

The canonical SMILES for 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one is CCN(CC)CCOc1ccc(-c2cc3c(Oc4ccc(CC(=O)CC5CC5)c(Cl)c4)ncnc3n2COCC[Si](C)(C)C)cc1.

What is the InChIKey of 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one?

The InChIKey is RBJYNPHMSMCNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClN4O4Si/c1-6-40(7-2)16-17-44-30-13-10-27(11-14-30)34-23-32-35(41(34)25-43-18-19-46(3,4)5)38-24-39-36(32)45-31-15-12-28(33(37)22-31)21-29(42)20-26-8-9-26/h10-15,22-24,26H,6-9,16-21,25H2,1-5H3.

What are the key properties of 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one?

1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one has a molecular weight of 663.34 g/mol, XLogP of 8.49, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 58272349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).