4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline

C29H41F3N6O2Si — CID 172623522

IUPAC4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(NC(C3CCNCC3)C(F)(F)F)cc2)cc2c(N3CCOCC3)ncnc21
InChIInChI=1S/C29H41F3N6O2Si/c1-41(2,3)17-16-40-20-38-25(18-24-27(34-19-35-28(24)38)37-12-14-39-15-13-37)21-4-6-23(7-5-21)36-26(29(30,31)32)22-8-10-33-11-9-22/h4-7,18-19,22,26,33,36H,8-17,20H2,1-3H3
InChIKeyNIHBGUKTHYKCJT-UHFFFAOYSA-N
MW590.77 g/mol
LogP5.59
Rot. Bonds10

About 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline

4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline (PubChem CID 172623522) has the molecular formula C29H41F3N6O2Si and a molecular weight of 590.77 g/mol. Its IUPAC name is 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline
PubChem CID172623522
Molecular FormulaC29H41F3N6O2Si
Molecular Weight590.77 g/mol
Exact Mass590.30
IUPAC Name4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(NC(C3CCNCC3)C(F)(F)F)cc2)cc2c(N3CCOCC3)ncnc21
InChIInChI=1S/C29H41F3N6O2Si/c1-41(2,3)17-16-40-20-38-25(18-24-27(34-19-35-28(24)38)37-12-14-39-15-13-37)21-4-6-23(7-5-21)36-26(29(30,31)32)22-8-10-33-11-9-22/h4-7,18-19,22,26,33,36H,8-17,20H2,1-3H3
InChIKeyNIHBGUKTHYKCJT-UHFFFAOYSA-N
XLogP5.59
TPSA76.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline?
The IUPAC name of 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline (CID 172623522) is 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline.
What is the SMILES notation for 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline?
The canonical SMILES for 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline is C[Si](C)(C)CCOCn1c(-c2ccc(NC(C3CCNCC3)C(F)(F)F)cc2)cc2c(N3CCOCC3)ncnc21.
What is the InChIKey of 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline?
The InChIKey is NIHBGUKTHYKCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N6O2Si/c1-41(2,3)17-16-40-20-38-25(18-24-27(34-19-35-28(24)38)37-12-14-39-15-13-37)21-4-6-23(7-5-21)36-26(29(30,31)32)22-8-10-33-11-9-22/h4-7,18-19,22,26,33,36H,8-17,20H2,1-3H3.
What are the key properties of 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline?
4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline has a molecular weight of 590.77 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline is sourced from PubChem (CID 172623522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).