tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate

C26H28FN7O2 — CID 68677074

IUPACtert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncccn2)(c2c(-c3ccc(F)cc3)nc3cnccn23)CC1
InChIInChI=1S/C26H28FN7O2/c1-25(2,3)36-24(35)33-14-9-26(10-15-33,32-23-29-11-4-12-30-23)22-21(18-5-7-19(27)8-6-18)31-20-17-28-13-16-34(20)22/h4-8,11-13,16-17H,9-10,14-15H2,1-3H3,(H,29,30,32)
InChIKeyQFLDLINPAIUOGA-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate (PubChem CID 68677074) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
PubChem CID68677074
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Nametert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncccn2)(c2c(-c3ccc(F)cc3)nc3cnccn23)CC1
InChIInChI=1S/C26H28FN7O2/c1-25(2,3)36-24(35)33-14-9-26(10-15-33,32-23-29-11-4-12-30-23)22-21(18-5-7-19(27)8-6-18)31-20-17-28-13-16-34(20)22/h4-8,11-13,16-17H,9-10,14-15H2,1-3H3,(H,29,30,32)
InChIKeyQFLDLINPAIUOGA-UHFFFAOYSA-N
XLogP4.66
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate (CID 68677074) is tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncccn2)(c2c(-c3ccc(F)cc3)nc3cnccn23)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate?
The InChIKey is QFLDLINPAIUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-25(2,3)36-24(35)33-14-9-26(10-15-33,32-23-29-11-4-12-30-23)22-21(18-5-7-19(27)8-6-18)31-20-17-28-13-16-34(20)22/h4-8,11-13,16-17H,9-10,14-15H2,1-3H3,(H,29,30,32).
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate has a molecular weight of 489.56 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate is sourced from PubChem (CID 68677074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).