tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate

C20H27N7O2 — CID 123919439

IUPACtert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C20H27N7O2/c1-20(2,3)29-19(28)26-9-6-25(7-10-26)8-11-27-13-15(12-24-27)17-16-4-5-21-18(16)23-14-22-17/h4-5,12-14H,6-11H2,1-3H3,(H,21,22,23)
InChIKeyYYNDIMZTSUCORC-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 123919439) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID123919439
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Nametert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C20H27N7O2/c1-20(2,3)29-19(28)26-9-6-25(7-10-26)8-11-27-13-15(12-24-27)17-16-4-5-21-18(16)23-14-22-17/h4-5,12-14H,6-11H2,1-3H3,(H,21,22,23)
InChIKeyYYNDIMZTSUCORC-UHFFFAOYSA-N
XLogP2.37
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 69325356
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride
CID 158592418
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 90028518
2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide
CID 167617529
tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 153291318
4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57477614
(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627884
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
CID 66597305
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
tert-butyl 4-[2-[(4-fluorophenyl)sulfamoyl]ethyl]piperazine-1-carboxylate
CID 22718347
tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
CID 167508277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate (CID 123919439) is tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCn2cc(-c3ncnc4[nH]ccc34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is YYNDIMZTSUCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-20(2,3)29-19(28)26-9-6-25(7-10-26)8-11-27-13-15(12-24-27)17-16-4-5-21-18(16)23-14-22-17/h4-5,12-14H,6-11H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 123919439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).