tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate

C33H40Cl2N6O4 — CID 171791922

IUPACtert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(/C=N/c3c(NCc4cccc(Cl)c4)ncnc3OC3(C)CC3)c(Cl)c2)CC1
InChIInChI=1S/C33H40Cl2N6O4/c1-32(2,3)45-31(42)41-14-12-40(13-15-41)16-17-43-26-9-8-24(27(35)19-26)21-36-28-29(37-20-23-6-5-7-25(34)18-23)38-22-39-30(28)44-33(4)10-11-33/h5-9,18-19,21-22H,10-17,20H2,1-4H3,(H,37,38,39)/b36-21+
InChIKeyDVXLLFFILKMEGZ-QLQYKETESA-N
MW655.63 g/mol
LogP7.01
Rot. Bonds11

About tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 171791922) has the molecular formula C33H40Cl2N6O4 and a molecular weight of 655.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID171791922
Molecular FormulaC33H40Cl2N6O4
Molecular Weight655.63 g/mol
Exact Mass654.25
IUPAC Nametert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(/C=N/c3c(NCc4cccc(Cl)c4)ncnc3OC3(C)CC3)c(Cl)c2)CC1
InChIInChI=1S/C33H40Cl2N6O4/c1-32(2,3)45-31(42)41-14-12-40(13-15-41)16-17-43-26-9-8-24(27(35)19-26)21-36-28-29(37-20-23-6-5-7-25(34)18-23)38-22-39-30(28)44-33(4)10-11-33/h5-9,18-19,21-22H,10-17,20H2,1-4H3,(H,37,38,39)/b36-21+
InChIKeyDVXLLFFILKMEGZ-QLQYKETESA-N
XLogP7.01
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.63
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]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

Related Compounds

8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791737
tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate
CID 171791658
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate
CID 171791931
tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 168618967
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate
CID 114280549
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate (CID 171791922) is tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2ccc(/C=N/c3c(NCc4cccc(Cl)c4)ncnc3OC3(C)CC3)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is DVXLLFFILKMEGZ-QLQYKETESA-N. The full InChI is InChI=1S/C33H40Cl2N6O4/c1-32(2,3)45-31(42)41-14-12-40(13-15-41)16-17-43-26-9-8-24(27(35)19-26)21-36-28-29(37-20-23-6-5-7-25(34)18-23)38-22-39-30(28)44-33(4)10-11-33/h5-9,18-19,21-22H,10-17,20H2,1-4H3,(H,37,38,39)/b36-21+.
What are the key properties of tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 655.63 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171791922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).