4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline

C25H38N6OSi — CID 89411342

IUPAC4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline
SMILESC[Si](C)(C)CCOCn1ccc2c(C(N)C3CCN(Cc4ccc(N)cc4)CC3)ncnc21
InChIInChI=1S/C25H38N6OSi/c1-33(2,3)15-14-32-18-31-13-10-22-24(28-17-29-25(22)31)23(27)20-8-11-30(12-9-20)16-19-4-6-21(26)7-5-19/h4-7,10,13,17,20,23H,8-9,11-12,14-16,18,26-27H2,1-3H3
InChIKeyPTHRBSBURVJMKE-UHFFFAOYSA-N
MW466.71 g/mol
LogP4.24
Rot. Bonds9

About 4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline

4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline (PubChem CID 89411342) has the molecular formula C25H38N6OSi and a molecular weight of 466.71 g/mol. Its IUPAC name is 4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline
PubChem CID89411342
Molecular FormulaC25H38N6OSi
Molecular Weight466.71 g/mol
Exact Mass466.29
IUPAC Name4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline
SMILESC[Si](C)(C)CCOCn1ccc2c(C(N)C3CCN(Cc4ccc(N)cc4)CC3)ncnc21
InChIInChI=1S/C25H38N6OSi/c1-33(2,3)15-14-32-18-31-13-10-22-24(28-17-29-25(22)31)23(27)20-8-11-30(12-9-20)16-19-4-6-21(26)7-5-19/h4-7,10,13,17,20,23H,8-9,11-12,14-16,18,26-27H2,1-3H3
InChIKeyPTHRBSBURVJMKE-UHFFFAOYSA-N
XLogP4.24
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.71
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline (CID 89411342) is 4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline is C[Si](C)(C)CCOCn1ccc2c(C(N)C3CCN(Cc4ccc(N)cc4)CC3)ncnc21.
What is the InChIKey of 4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline?
The InChIKey is PTHRBSBURVJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6OSi/c1-33(2,3)15-14-32-18-31-13-10-22-24(28-17-29-25(22)31)23(27)20-8-11-30(12-9-20)16-19-4-6-21(26)7-5-19/h4-7,10,13,17,20,23H,8-9,11-12,14-16,18,26-27H2,1-3H3.
What are the key properties of 4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline?
4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline has a molecular weight of 466.71 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[amino-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 89411342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).