2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline

C26H34Cl2FN5O4Si — CID 170590013

About 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline

2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline (PubChem CID 170590013) has the molecular formula C26H34Cl2FN5O4Si and a molecular weight of 598.58 g/mol. Its IUPAC name is 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline.

Molecular Properties

• Compound Name: 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline
• PubChem CID: 170590013
• Molecular Formula: C26H34Cl2FN5O4Si
• Molecular Weight: 598.58 g/mol
• Exact Mass: 597.17
• IUPAC Name: 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline
• SMILES: C[Si](C)(C)CCOCn1cc(Cl)c2c(OCCCOc3cc(N4CC5CC4CO5)c(F)cc3N)nc(Cl)nc21
• InChI: InChI=1S/C26H34Cl2FN5O4Si/c1-39(2,3)8-7-35-15-33-13-18(27)23-24(33)31-26(28)32-25(23)37-6-4-5-36-22-11-21(19(29)10-20(22)30)34-12-17-9-16(34)14-38-17/h10-11,13,16-17H,4-9,12,14-15,30H2,1-3H3
• InChIKey: MJXSGAUTWJFXPJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.60
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline?

The IUPAC name of 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline (CID 170590013) is 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline.

What is the SMILES notation for 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline?

The canonical SMILES for 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline is C[Si](C)(C)CCOCn1cc(Cl)c2c(OCCCOc3cc(N4CC5CC4CO5)c(F)cc3N)nc(Cl)nc21.

What is the InChIKey of 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline?

The InChIKey is MJXSGAUTWJFXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2FN5O4Si/c1-39(2,3)8-7-35-15-33-13-18(27)23-24(33)31-26(28)32-25(23)37-6-4-5-36-22-11-21(19(29)10-20(22)30)34-12-17-9-16(34)14-38-17/h10-11,13,16-17H,4-9,12,14-15,30H2,1-3H3.

What are the key properties of 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline?

2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline has a molecular weight of 598.58 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypropoxy]-5-fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)aniline is sourced from PubChem (CID 170590013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).