tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

C19H27N5O2 — CID 175580523

IUPACtert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC=Cc1c[nH]c2ncnc(N3C[C@H](C)N(C(=O)OC(C)(C)C)CC3C)c12
InChIInChI=1S/C19H27N5O2/c1-7-14-8-20-16-15(14)17(22-11-21-16)23-9-13(3)24(10-12(23)2)18(25)26-19(4,5)6/h7-8,11-13H,1,9-10H2,2-6H3,(H,20,21,22)/t12?,13-/m0/s1
InChIKeyVTGSMYRNEZHPPU-ABLWVSNPSA-N
MW357.46 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580523) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175580523
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Nametert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC=Cc1c[nH]c2ncnc(N3C[C@H](C)N(C(=O)OC(C)(C)C)CC3C)c12
InChIInChI=1S/C19H27N5O2/c1-7-14-8-20-16-15(14)17(22-11-21-16)23-9-13(3)24(10-12(23)2)18(25)26-19(4,5)6/h7-8,11-13H,1,9-10H2,2-6H3,(H,20,21,22)/t12?,13-/m0/s1
InChIKeyVTGSMYRNEZHPPU-ABLWVSNPSA-N
XLogP3.43
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-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-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580560
tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580617
tert-butyl (2S)-2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580619
tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175580598
tert-butyl 4-(3-formyl-1H-pyrrolo[3,2-c]pyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580401
tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
CID 175580862
tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580270
tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580591
tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177369107
tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580253
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580333
tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
CID 177369017

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 175580523) is tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is C=Cc1c[nH]c2ncnc(N3C[C@H](C)N(C(=O)OC(C)(C)C)CC3C)c12.
What is the InChIKey of tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is VTGSMYRNEZHPPU-ABLWVSNPSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-7-14-8-20-16-15(14)17(22-11-21-16)23-9-13(3)24(10-12(23)2)18(25)26-19(4,5)6/h7-8,11-13H,1,9-10H2,2-6H3,(H,20,21,22)/t12?,13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).