N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine

C24H29ClF2N4O3Si — CID 164933721

About N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine

N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine (PubChem CID 164933721) has the molecular formula C24H29ClF2N4O3Si and a molecular weight of 523.06 g/mol. Its IUPAC name is N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine.

Molecular Properties

• Compound Name: N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine
• PubChem CID: 164933721
• Molecular Formula: C24H29ClF2N4O3Si
• Molecular Weight: 523.06 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine
• SMILES: CC1CCOC(Nc2cc(F)c(Oc3ccnc4c3c(Cl)cn4COCC[Si](C)(C)C)c(F)c2)=N1
• InChI: InChI=1S/C24H29ClF2N4O3Si/c1-15-6-8-33-24(29-15)30-16-11-18(26)22(19(27)12-16)34-20-5-7-28-23-21(20)17(25)13-31(23)14-32-9-10-35(2,3)4/h5,7,11-13,15H,6,8-10,14H2,1-4H3,(H,29,30)
• InChIKey: JQGAYMUDGAZCJG-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 69.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.06
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
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 N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine?

The IUPAC name of N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine (CID 164933721) is N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine.

What is the SMILES notation for N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine?

The canonical SMILES for N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine is CC1CCOC(Nc2cc(F)c(Oc3ccnc4c3c(Cl)cn4COCC[Si](C)(C)C)c(F)c2)=N1.

What is the InChIKey of N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine?

The InChIKey is JQGAYMUDGAZCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N4O3Si/c1-15-6-8-33-24(29-15)30-16-11-18(26)22(19(27)12-16)34-20-5-7-28-23-21(20)17(25)13-31(23)14-32-9-10-35(2,3)4/h5,7,11-13,15H,6,8-10,14H2,1-4H3,(H,29,30).

What are the key properties of N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine?

N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine has a molecular weight of 523.06 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine is sourced from PubChem (CID 164933721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).