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

C26H28FN7O2 — CID 58869550

IUPACtert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4cnccn34)n2)CC1
InChIInChI=1S/C26H28FN7O2/c1-26(2,3)36-25(35)33-13-9-19(10-14-33)30-24-29-11-8-20(31-24)23-22(17-4-6-18(27)7-5-17)32-21-16-28-12-15-34(21)23/h4-8,11-12,15-16,19H,9-10,13-14H2,1-3H3,(H,29,30,31)
InChIKeyGNORTEFNBYBZSR-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.80
Rot. Bonds4

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

tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 58869550) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID58869550
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Nametert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4cnccn34)n2)CC1
InChIInChI=1S/C26H28FN7O2/c1-26(2,3)36-25(35)33-13-9-19(10-14-33)30-24-29-11-8-20(31-24)23-22(17-4-6-18(27)7-5-17)32-21-16-28-12-15-34(21)23/h4-8,11-12,15-16,19H,9-10,13-14H2,1-3H3,(H,29,30,31)
InChIKeyGNORTEFNBYBZSR-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 58869550) is tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4cnccn34)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GNORTEFNBYBZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-26(2,3)36-25(35)33-13-9-19(10-14-33)30-24-29-11-8-20(31-24)23-22(17-4-6-18(27)7-5-17)32-21-16-28-12-15-34(21)23/h4-8,11-12,15-16,19H,9-10,13-14H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 489.56 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58869550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).