tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate

C20H30N6O3 — CID 168910652

IUPACtert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCN1CCN(c2cc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc(C#N)n2)CC1
InChIInChI=1S/C20H30N6O3/c1-20(2,3)29-19(27)26-7-5-6-15(26)14-28-18-12-17(22-16(13-21)23-18)25-10-8-24(4)9-11-25/h12,15H,5-11,14H2,1-4H3/t15-/m0/s1
InChIKeyLTWKWHKXEFPYNH-HNNXBMFYSA-N
MW402.50 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 168910652) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID168910652
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Nametert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCN1CCN(c2cc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc(C#N)n2)CC1
InChIInChI=1S/C20H30N6O3/c1-20(2,3)29-19(27)26-7-5-6-15(26)14-28-18-12-17(22-16(13-21)23-18)25-10-8-24(4)9-11-25/h12,15H,5-11,14H2,1-4H3/t15-/m0/s1
InChIKeyLTWKWHKXEFPYNH-HNNXBMFYSA-N
XLogP1.88
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]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

Related Compounds

tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162375549
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095
tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97173580
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane
CID 170977473
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 168910652) is tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate is CN1CCN(c2cc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc(C#N)n2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is LTWKWHKXEFPYNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-20(2,3)29-19(27)26-7-5-6-15(26)14-28-18-12-17(22-16(13-21)23-18)25-10-8-24(4)9-11-25/h12,15H,5-11,14H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168910652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).