tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate

C27H28FN5O3 — CID 137053616

IUPACtert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccn3c(-c4ccc(O)cc4)c(-c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C27H28FN5O3/c1-27(2,3)36-26(35)32-16-14-31(15-17-32)24-25-30-22(18-4-8-20(28)9-5-18)23(33(25)13-12-29-24)19-6-10-21(34)11-7-19/h4-13,34H,14-17H2,1-3H3
InChIKeyPAQJDGMXHILCLD-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate (PubChem CID 137053616) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate
PubChem CID137053616
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Nametert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccn3c(-c4ccc(O)cc4)c(-c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C27H28FN5O3/c1-27(2,3)36-26(35)32-16-14-31(15-17-32)24-25-30-22(18-4-8-20(28)9-5-18)23(33(25)13-12-29-24)19-6-10-21(34)11-7-19/h4-13,34H,14-17H2,1-3H3
InChIKeyPAQJDGMXHILCLD-UHFFFAOYSA-N
XLogP4.97
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate (CID 137053616) is tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccn3c(-c4ccc(O)cc4)c(-c4ccc(F)cc4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate?
The InChIKey is PAQJDGMXHILCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-27(2,3)36-26(35)32-16-14-31(15-17-32)24-25-30-22(18-4-8-20(28)9-5-18)23(33(25)13-12-29-24)19-6-10-21(34)11-7-19/h4-13,34H,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 4.97, 3 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-fluorophenyl)-3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 137053616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).