tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C37H55F3N8O5Si — CID 140851512

IUPACtert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(C(F)(F)F)ccc4c2cnn4COCC[Si](C)(C)C)C3)CC1
InChIInChI=1S/C37H55F3N8O5Si/c1-36(2,3)53-35(49)46-15-13-45(14-16-46)33-27-10-12-47(25-30(27)42-34(43-33)52-19-7-11-44-17-20-50-21-18-44)32-28-24-41-48(26-51-22-23-54(4,5)6)31(28)9-8-29(32)37(38,39)40/h8-9,24H,7,10-23,25-26H2,1-6H3
InChIKeyZLLFRVSPWZWKIM-UHFFFAOYSA-N
MW776.98 g/mol
LogP5.88
Rot. Bonds12

About tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 140851512) has the molecular formula C37H55F3N8O5Si and a molecular weight of 776.98 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID140851512
Molecular FormulaC37H55F3N8O5Si
Molecular Weight776.98 g/mol
Exact Mass776.40
IUPAC Nametert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(C(F)(F)F)ccc4c2cnn4COCC[Si](C)(C)C)C3)CC1
InChIInChI=1S/C37H55F3N8O5Si/c1-36(2,3)53-35(49)46-15-13-45(14-16-46)33-27-10-12-47(25-30(27)42-34(43-33)52-19-7-11-44-17-20-50-21-18-44)32-28-24-41-48(26-51-22-23-54(4,5)6)31(28)9-8-29(32)37(38,39)40/h8-9,24H,7,10-23,25-26H2,1-6H3
InChIKeyZLLFRVSPWZWKIM-UHFFFAOYSA-N
XLogP5.88
TPSA110.55 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 140851512) is tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(C(F)(F)F)ccc4c2cnn4COCC[Si](C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZLLFRVSPWZWKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55F3N8O5Si/c1-36(2,3)53-35(49)46-15-13-45(14-16-46)33-27-10-12-47(25-30(27)42-34(43-33)52-19-7-11-44-17-20-50-21-18-44)32-28-24-41-48(26-51-22-23-54(4,5)6)31(28)9-8-29(32)37(38,39)40/h8-9,24H,7,10-23,25-26H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 776.98 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140851512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).