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

C26H34N8O2 — CID 175580718

IUPACtert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3c2c(C(C)(C)C)cn3-c2nccc(C#N)n2)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N8O2/c1-16-13-33(24(35)36-26(6,7)8)17(2)12-32(16)21-20-19(25(3,4)5)14-34(22(20)30-15-29-21)23-28-10-9-18(11-27)31-23/h9-10,14-17H,12-13H2,1-8H3
InChIKeyCXBIKCMYJRBREK-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.21
Rot. Bonds2

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

tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580718) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175580718
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Nametert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3c2c(C(C)(C)C)cn3-c2nccc(C#N)n2)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N8O2/c1-16-13-33(24(35)36-26(6,7)8)17(2)12-32(16)21-20-19(25(3,4)5)14-34(22(20)30-15-29-21)23-28-10-9-18(11-27)31-23/h9-10,14-17H,12-13H2,1-8H3
InChIKeyCXBIKCMYJRBREK-UHFFFAOYSA-N
XLogP4.21
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580480
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580505
tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125508
tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580473
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 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-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125526
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-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580274
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580333
tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 175580718) is tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(c2ncnc3c2c(C(C)(C)C)cn3-c2nccc(C#N)n2)C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is CXBIKCMYJRBREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-16-13-33(24(35)36-26(6,7)8)17(2)12-32(16)21-20-19(25(3,4)5)14-34(22(20)30-15-29-21)23-28-10-9-18(11-27)31-23/h9-10,14-17H,12-13H2,1-8H3.
What are the key properties of tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).