tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate

C23H31F3N6O2 — CID 162595655

IUPACtert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC/C(=C\C(C)(C)c1ccnc(Nc2cnn(C3CN(C(=O)OC(C)(C)C)C3)c2)n1)C(F)(F)F
InChIInChI=1S/C23H31F3N6O2/c1-7-15(23(24,25)26)10-22(5,6)18-8-9-27-19(30-18)29-16-11-28-32(12-16)17-13-31(14-17)20(33)34-21(2,3)4/h8-12,17H,7,13-14H2,1-6H3,(H,27,29,30)/b15-10+
InChIKeyJHSUUEISOHPWPP-XNTDXEJSSA-N
MW480.54 g/mol
LogP5.38
Rot. Bonds6

About tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 162595655) has the molecular formula C23H31F3N6O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID162595655
Molecular FormulaC23H31F3N6O2
Molecular Weight480.54 g/mol
Exact Mass480.25
IUPAC Nametert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC/C(=C\C(C)(C)c1ccnc(Nc2cnn(C3CN(C(=O)OC(C)(C)C)C3)c2)n1)C(F)(F)F
InChIInChI=1S/C23H31F3N6O2/c1-7-15(23(24,25)26)10-22(5,6)18-8-9-27-19(30-18)29-16-11-28-32(12-16)17-13-31(14-17)20(33)34-21(2,3)4/h8-12,17H,7,13-14H2,1-6H3,(H,27,29,30)/b15-10+
InChIKeyJHSUUEISOHPWPP-XNTDXEJSSA-N
XLogP5.38
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-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

tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321
tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 155668460
tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 121249341
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 90007833
tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
CID 60507645
tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate
CID 167985035
tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 158174928
tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 90163899
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate
CID 118390113
tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
CID 155385459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate (CID 162595655) is tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate is CC/C(=C\C(C)(C)c1ccnc(Nc2cnn(C3CN(C(=O)OC(C)(C)C)C3)c2)n1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is JHSUUEISOHPWPP-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H31F3N6O2/c1-7-15(23(24,25)26)10-22(5,6)18-8-9-27-19(30-18)29-16-11-28-32(12-16)17-13-31(14-17)20(33)34-21(2,3)4/h8-12,17H,7,13-14H2,1-6H3,(H,27,29,30)/b15-10+.
What are the key properties of tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-[(E)-2-methyl-4-(trifluoromethyl)hex-3-en-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 162595655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).