1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C36H43F2N7O6Si — CID 58938029

IUPAC1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC[Si](C)(C)CCOCn1c(C(=O)NCCN2CCOCC2)cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ncnc21
InChIInChI=1S/C36H43F2N7O6Si/c1-52(2,3)19-18-50-23-45-29(32(46)39-12-13-44-14-16-49-17-15-44)21-27-31(45)40-22-41-33(27)51-30-9-8-26(20-28(30)38)43-35(48)36(10-11-36)34(47)42-25-6-4-24(37)5-7-25/h4-9,20-22H,10-19,23H2,1-3H3,(H,39,46)(H,42,47)(H,43,48)
InChIKeyBLGYQUBVPNVYHY-UHFFFAOYSA-N
MW735.86 g/mol
LogP5.23
Rot. Bonds15

About 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 58938029) has the molecular formula C36H43F2N7O6Si and a molecular weight of 735.86 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID58938029
Molecular FormulaC36H43F2N7O6Si
Molecular Weight735.86 g/mol
Exact Mass735.30
IUPAC Name1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC[Si](C)(C)CCOCn1c(C(=O)NCCN2CCOCC2)cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ncnc21
InChIInChI=1S/C36H43F2N7O6Si/c1-52(2,3)19-18-50-23-45-29(32(46)39-12-13-44-14-16-49-17-15-44)21-27-31(45)40-22-41-33(27)51-30-9-8-26(20-28(30)38)43-35(48)36(10-11-36)34(47)42-25-6-4-24(37)5-7-25/h4-9,20-22H,10-19,23H2,1-3H3,(H,39,46)(H,42,47)(H,43,48)
InChIKeyBLGYQUBVPNVYHY-UHFFFAOYSA-N
XLogP5.23
TPSA148.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.86
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 58938029) is 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is C[Si](C)(C)CCOCn1c(C(=O)NCCN2CCOCC2)cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ncnc21.
What is the InChIKey of 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is BLGYQUBVPNVYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N7O6Si/c1-52(2,3)19-18-50-23-45-29(32(46)39-12-13-44-14-16-49-17-15-44)21-27-31(45)40-22-41-33(27)51-30-9-8-26(20-28(30)38)43-35(48)36(10-11-36)34(47)42-25-6-4-24(37)5-7-25/h4-9,20-22H,10-19,23H2,1-3H3,(H,39,46)(H,42,47)(H,43,48).
What are the key properties of 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 735.86 g/mol, XLogP of 5.23, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[6-(2-morpholin-4-ylethylcarbamoyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 58938029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).