N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C21H25ClN4O2Si — CID 90096094

About N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 90096094) has the molecular formula C21H25ClN4O2Si and a molecular weight of 429.00 g/mol. Its IUPAC name is N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 90096094
• Molecular Formula: C21H25ClN4O2Si
• Molecular Weight: 429.00 g/mol
• Exact Mass: 428.14
• IUPAC Name: N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)c1
• InChI: InChI=1S/C21H25ClN4O2Si/c1-5-18(27)23-16-8-6-7-15(13-16)19-17-9-10-26(20(17)25-21(22)24-19)14-28-11-12-29(2,3)4/h5-10,13H,1,11-12,14H2,2-4H3,(H,23,27)
• InChIKey: UFQUQWDNPAXBHA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.00
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 90096094) is N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)c1.

What is the InChIKey of N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is UFQUQWDNPAXBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2Si/c1-5-18(27)23-16-8-6-7-15(13-16)19-17-9-10-26(20(17)25-21(22)24-19)14-28-11-12-29(2,3)4/h5-10,13H,1,11-12,14H2,2-4H3,(H,23,27).

What are the key properties of N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 429.00 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 90096094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).