tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate

C37H54N8O4Si — CID 123986046

IUPACtert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(Nc1cccc(-c2[nH]nc3nc(NCCN4CCOCC4)nc(COCC[Si](C)(C)C)c23)c1)c1ccccc1
InChIInChI=1S/C37H54N8O4Si/c1-37(2,3)49-36(46)39-16-15-30(27-11-8-7-9-12-27)40-29-14-10-13-28(25-29)33-32-31(26-48-23-24-50(4,5)6)41-35(42-34(32)44-43-33)38-17-18-45-19-21-47-22-20-45/h7-14,25,30,40H,15-24,26H2,1-6H3,(H,39,46)(H2,38,41,42,43,44)
InChIKeyOQACJABVLAUBJP-UHFFFAOYSA-N
MW702.98 g/mol
LogP6.69
Rot. Bonds16

About tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate

tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate (PubChem CID 123986046) has the molecular formula C37H54N8O4Si and a molecular weight of 702.98 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate
PubChem CID123986046
Molecular FormulaC37H54N8O4Si
Molecular Weight702.98 g/mol
Exact Mass702.40
IUPAC Nametert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(Nc1cccc(-c2[nH]nc3nc(NCCN4CCOCC4)nc(COCC[Si](C)(C)C)c23)c1)c1ccccc1
InChIInChI=1S/C37H54N8O4Si/c1-37(2,3)49-36(46)39-16-15-30(27-11-8-7-9-12-27)40-29-14-10-13-28(25-29)33-32-31(26-48-23-24-50(4,5)6)41-35(42-34(32)44-43-33)38-17-18-45-19-21-47-22-20-45/h7-14,25,30,40H,15-24,26H2,1-6H3,(H,39,46)(H2,38,41,42,43,44)
InChIKeyOQACJABVLAUBJP-UHFFFAOYSA-N
XLogP6.69
TPSA138.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate (CID 123986046) is tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NCCC(Nc1cccc(-c2[nH]nc3nc(NCCN4CCOCC4)nc(COCC[Si](C)(C)C)c23)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate?
The InChIKey is OQACJABVLAUBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N8O4Si/c1-37(2,3)49-36(46)39-16-15-30(27-11-8-7-9-12-27)40-29-14-10-13-28(25-29)33-32-31(26-48-23-24-50(4,5)6)41-35(42-34(32)44-43-33)38-17-18-45-19-21-47-22-20-45/h7-14,25,30,40H,15-24,26H2,1-6H3,(H,39,46)(H2,38,41,42,43,44).
What are the key properties of tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate?
tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate has a molecular weight of 702.98 g/mol, XLogP of 6.69, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[6-(2-morpholin-4-ylethylamino)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 123986046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).