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

C28H29FN8O2 — CID 175580480

IUPACtert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ncnc2c1c(-c1ccccc1F)cn2-c1nccc(C#N)n1
InChIInChI=1S/C28H29FN8O2/c1-17-14-36(27(38)39-28(3,4)5)18(2)13-35(17)24-23-21(20-8-6-7-9-22(20)29)15-37(25(23)33-16-32-24)26-31-11-10-19(12-30)34-26/h6-11,15-18H,13-14H2,1-5H3/t17?,18-/m0/s1
InChIKeyNFCUVUFIUBPUEJ-ZVAWYAOSSA-N
MW528.59 g/mol
LogP4.72
Rot. Bonds3

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

tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580480) has the molecular formula C28H29FN8O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175580480
Molecular FormulaC28H29FN8O2
Molecular Weight528.59 g/mol
Exact Mass528.24
IUPAC Nametert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ncnc2c1c(-c1ccccc1F)cn2-c1nccc(C#N)n1
InChIInChI=1S/C28H29FN8O2/c1-17-14-36(27(38)39-28(3,4)5)18(2)13-35(17)24-23-21(20-8-6-7-9-22(20)29)15-37(25(23)33-16-32-24)26-31-11-10-19(12-30)34-26/h6-11,15-18H,13-14H2,1-5H3/t17?,18-/m0/s1
InChIKeyNFCUVUFIUBPUEJ-ZVAWYAOSSA-N
XLogP4.72
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
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 (2S)-4-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580335
tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580669
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
(2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 175580889
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 (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 (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-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580270

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ncnc2c1c(-c1ccccc1F)cn2-c1nccc(C#N)n1.
What is the InChIKey of tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is NFCUVUFIUBPUEJ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C28H29FN8O2/c1-17-14-36(27(38)39-28(3,4)5)18(2)13-35(17)24-23-21(20-8-6-7-9-22(20)29)15-37(25(23)33-16-32-24)26-31-11-10-19(12-30)34-26/h6-11,15-18H,13-14H2,1-5H3/t17?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).