methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate

C32H35ClFN7O4Si — CID 155722910

IUPACmethyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate
SMILESCOC(=O)CCc1cc(Cl)ncc1-c1c(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(N)ncnc2n1COCC[Si](C)(C)C
InChIInChI=1S/C32H35ClFN7O4Si/c1-19-10-11-36-32(40-19)45-24-8-6-21(14-23(24)34)27-28-30(35)38-17-39-31(28)41(18-44-12-13-46(3,4)5)29(27)22-16-37-25(33)15-20(22)7-9-26(42)43-2/h6,8,10-11,14-17H,7,9,12-13,18H2,1-5H3,(H2,35,38,39)
InChIKeyQVJUQNOOLXFNQG-UHFFFAOYSA-N
MW664.21 g/mol
LogP6.84
Rot. Bonds12

About methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate

methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate (PubChem CID 155722910) has the molecular formula C32H35ClFN7O4Si and a molecular weight of 664.21 g/mol. Its IUPAC name is methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate
PubChem CID155722910
Molecular FormulaC32H35ClFN7O4Si
Molecular Weight664.21 g/mol
Exact Mass663.22
IUPAC Namemethyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate
SMILESCOC(=O)CCc1cc(Cl)ncc1-c1c(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(N)ncnc2n1COCC[Si](C)(C)C
InChIInChI=1S/C32H35ClFN7O4Si/c1-19-10-11-36-32(40-19)45-24-8-6-21(14-23(24)34)27-28-30(35)38-17-39-31(28)41(18-44-12-13-46(3,4)5)29(27)22-16-37-25(33)15-20(22)7-9-26(42)43-2/h6,8,10-11,14-17H,7,9,12-13,18H2,1-5H3,(H2,35,38,39)
InChIKeyQVJUQNOOLXFNQG-UHFFFAOYSA-N
XLogP6.84
TPSA140.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.21
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate?
The IUPAC name of methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate (CID 155722910) is methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate is COC(=O)CCc1cc(Cl)ncc1-c1c(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(N)ncnc2n1COCC[Si](C)(C)C.
What is the InChIKey of methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate?
The InChIKey is QVJUQNOOLXFNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN7O4Si/c1-19-10-11-36-32(40-19)45-24-8-6-21(14-23(24)34)27-28-30(35)38-17-39-31(28)41(18-44-12-13-46(3,4)5)29(27)22-16-37-25(33)15-20(22)7-9-26(42)43-2/h6,8,10-11,14-17H,7,9,12-13,18H2,1-5H3,(H2,35,38,39).
What are the key properties of methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate?
methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate has a molecular weight of 664.21 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate is sourced from PubChem (CID 155722910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).