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

C24H26F3N7O2 — CID 175580301

IUPACtert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3c2c(C(F)(F)F)cn3-c2cc(C#N)ccn2)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26F3N7O2/c1-14-11-33(22(35)36-23(3,4)5)15(2)10-32(14)20-19-17(24(25,26)27)12-34(21(19)31-13-30-20)18-8-16(9-28)6-7-29-18/h6-8,12-15H,10-11H2,1-5H3
InChIKeyXEKPLHNBIKRZDJ-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.54
Rot. Bonds2

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

tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580301) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175580301
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Nametert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3c2c(C(F)(F)F)cn3-c2cc(C#N)ccn2)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26F3N7O2/c1-14-11-33(22(35)36-23(3,4)5)15(2)10-32(14)20-19-17(24(25,26)27)12-34(21(19)31-13-30-20)18-8-16(9-28)6-7-29-18/h6-8,12-15H,10-11H2,1-5H3
InChIKeyXEKPLHNBIKRZDJ-UHFFFAOYSA-N
XLogP4.54
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-[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-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580473
2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile
CID 172538662
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)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796
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 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580502
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-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580270
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 175580301) is tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(c2ncnc3c2c(C(F)(F)F)cn3-c2cc(C#N)ccn2)C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is XEKPLHNBIKRZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-14-11-33(22(35)36-23(3,4)5)15(2)10-32(14)20-19-17(24(25,26)27)12-34(21(19)31-13-30-20)18-8-16(9-28)6-7-29-18/h6-8,12-15H,10-11H2,1-5H3.
What are the key properties of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 501.51 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).