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

C21H31N5O2 — CID 175580560

IUPACtert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3[nH]cc(C4CCC4)c23)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O2/c1-13-11-26(20(27)28-21(3,4)5)14(2)10-25(13)19-17-16(15-7-6-8-15)9-22-18(17)23-12-24-19/h9,12-15H,6-8,10-11H2,1-5H3,(H,22,23,24)
InChIKeyRTUGYOBOEBHRMI-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.06
Rot. Bonds2

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

tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580560) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175580560
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Nametert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3[nH]cc(C4CCC4)c23)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O2/c1-13-11-26(20(27)28-21(3,4)5)14(2)10-25(13)19-17-16(15-7-6-8-15)9-22-18(17)23-12-24-19/h9,12-15H,6-8,10-11H2,1-5H3,(H,22,23,24)
InChIKeyRTUGYOBOEBHRMI-UHFFFAOYSA-N
XLogP4.06
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580523
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-[5-cyclopropyl-7-(4-iodo-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580690
tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177368984
tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580270
tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 178068978
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 175580560) is tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is CC1CN(c2ncnc3[nH]cc(C4CCC4)c23)C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is RTUGYOBOEBHRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-13-11-26(20(27)28-21(3,4)5)14(2)10-25(13)19-17-16(15-7-6-8-15)9-22-18(17)23-12-24-19/h9,12-15H,6-8,10-11H2,1-5H3,(H,22,23,24).
What are the key properties of tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).