benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

C21H26FN5O3 — CID 67443331

IUPACbenzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCc1cc(N2CCOCC2)nc(NC2CN(C(=O)OCc3ccccc3)CC2F)n1
InChIInChI=1S/C21H26FN5O3/c1-15-11-19(26-7-9-29-10-8-26)25-20(23-15)24-18-13-27(12-17(18)22)21(28)30-14-16-5-3-2-4-6-16/h2-6,11,17-18H,7-10,12-14H2,1H3,(H,23,24,25)
InChIKeyAKLUJNOOZHFXNZ-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.39
Rot. Bonds5

About benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 67443331) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID67443331
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Namebenzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCc1cc(N2CCOCC2)nc(NC2CN(C(=O)OCc3ccccc3)CC2F)n1
InChIInChI=1S/C21H26FN5O3/c1-15-11-19(26-7-9-29-10-8-26)25-20(23-15)24-18-13-27(12-17(18)22)21(28)30-14-16-5-3-2-4-6-16/h2-6,11,17-18H,7-10,12-14H2,1H3,(H,23,24,25)
InChIKeyAKLUJNOOZHFXNZ-UHFFFAOYSA-N
XLogP2.39
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-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 benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 67443331) is benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is Cc1cc(N2CCOCC2)nc(NC2CN(C(=O)OCc3ccccc3)CC2F)n1.
What is the InChIKey of benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is AKLUJNOOZHFXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-15-11-19(26-7-9-29-10-8-26)25-20(23-15)24-18-13-27(12-17(18)22)21(28)30-14-16-5-3-2-4-6-16/h2-6,11,17-18H,7-10,12-14H2,1H3,(H,23,24,25).
What are the key properties of benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67443331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).