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

C24H30FN5O2 — CID 175580274

IUPACtert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1cn(-c2cccc(F)c2)c2ncnc(N3C[C@H](C)N(C(=O)OC(C)(C)C)CC3C)c12
InChIInChI=1S/C24H30FN5O2/c1-15-11-30(19-9-7-8-18(25)10-19)22-20(15)21(26-14-27-22)28-12-17(3)29(13-16(28)2)23(31)32-24(4,5)6/h7-11,14,16-17H,12-13H2,1-6H3/t16?,17-/m0/s1
InChIKeyZIRGWBKMKZHJHR-DJNXLDHESA-N
MW439.54 g/mol
LogP4.70
Rot. Bonds2

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

tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580274) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175580274
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Nametert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1cn(-c2cccc(F)c2)c2ncnc(N3C[C@H](C)N(C(=O)OC(C)(C)C)CC3C)c12
InChIInChI=1S/C24H30FN5O2/c1-15-11-30(19-9-7-8-18(25)10-19)22-20(15)21(26-14-27-22)28-12-17(3)29(13-16(28)2)23(31)32-24(4,5)6/h7-11,14,16-17H,12-13H2,1-6H3/t16?,17-/m0/s1
InChIKeyZIRGWBKMKZHJHR-DJNXLDHESA-N
XLogP4.70
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580333
tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580270
tert-butyl (3S)-4-[7-(3-fluorophenyl)-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125543
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 (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 4-[5-cyclopropyl-7-(4-iodo-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580690
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 (2S)-4-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580335
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-[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 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
CID 175580862

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 175580274) is tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1cn(-c2cccc(F)c2)c2ncnc(N3C[C@H](C)N(C(=O)OC(C)(C)C)CC3C)c12.
What is the InChIKey of tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is ZIRGWBKMKZHJHR-DJNXLDHESA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-15-11-30(19-9-7-8-18(25)10-19)22-20(15)21(26-14-27-22)28-12-17(3)29(13-16(28)2)23(31)32-24(4,5)6/h7-11,14,16-17H,12-13H2,1-6H3/t16?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).