4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid

C55H41ClN12O4S — CID 158642732

IUPAC4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid
SMILESCC(=O)c1ccc(-c2cn3ccnc3c(Nc3ccccc3)n2)s1.O=C(O)c1ccc(-c2cn3ccnc3c(Nc3ccc(Cl)cc3)n2)cc1.Oc1ccc(-c2cn3ccnc3c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H13ClN4O2.C18H14N4OS.C18H14N4O/c20-14-5-7-15(8-6-14)22-17-18-21-9-10-24(18)11-16(23-17)12-1-3-13(4-2-12)19(25)26;1-12(23)15-7-8-16(24-15)14-11-22-10-9-19-18(22)17(21-14)20-13-5-3-2-4-6-13;23-15-8-6-13(7-9-15)16-12-22-11-10-19-18(22)17(21-16)20-14-4-2-1-3-5-14/h1-11H,(H,22,23)(H,25,26);2-11H,1H3,(H,20,21);1-12,23H,(H,20,21)
InChIKeyIAOZPYVWHWJEST-UHFFFAOYSA-N
MW1001.53 g/mol
LogP12.74
Rot. Bonds11

About 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid

4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid (PubChem CID 158642732) has the molecular formula C55H41ClN12O4S and a molecular weight of 1001.53 g/mol. Its IUPAC name is 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid
PubChem CID158642732
Molecular FormulaC55H41ClN12O4S
Molecular Weight1001.53 g/mol
Exact Mass1000.28
IUPAC Name4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid
SMILESCC(=O)c1ccc(-c2cn3ccnc3c(Nc3ccccc3)n2)s1.O=C(O)c1ccc(-c2cn3ccnc3c(Nc3ccc(Cl)cc3)n2)cc1.Oc1ccc(-c2cn3ccnc3c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H13ClN4O2.C18H14N4OS.C18H14N4O/c20-14-5-7-15(8-6-14)22-17-18-21-9-10-24(18)11-16(23-17)12-1-3-13(4-2-12)19(25)26;1-12(23)15-7-8-16(24-15)14-11-22-10-9-19-18(22)17(21-14)20-13-5-3-2-4-6-13;23-15-8-6-13(7-9-15)16-12-22-11-10-19-18(22)17(21-16)20-14-4-2-1-3-5-14/h1-11H,(H,22,23)(H,25,26);2-11H,1H3,(H,20,21);1-12,23H,(H,20,21)
InChIKeyIAOZPYVWHWJEST-UHFFFAOYSA-N
XLogP12.74
TPSA201.26 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.53
LogP ≤ 512.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid?
The IUPAC name of 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid (CID 158642732) is 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid.
What is the SMILES notation for 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid?
The canonical SMILES for 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid is CC(=O)c1ccc(-c2cn3ccnc3c(Nc3ccccc3)n2)s1.O=C(O)c1ccc(-c2cn3ccnc3c(Nc3ccc(Cl)cc3)n2)cc1.Oc1ccc(-c2cn3ccnc3c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid?
The InChIKey is IAOZPYVWHWJEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2.C18H14N4OS.C18H14N4O/c20-14-5-7-15(8-6-14)22-17-18-21-9-10-24(18)11-16(23-17)12-1-3-13(4-2-12)19(25)26;1-12(23)15-7-8-16(24-15)14-11-22-10-9-19-18(22)17(21-14)20-13-5-3-2-4-6-13;23-15-8-6-13(7-9-15)16-12-22-11-10-19-18(22)17(21-16)20-14-4-2-1-3-5-14/h1-11H,(H,22,23)(H,25,26);2-11H,1H3,(H,20,21);1-12,23H,(H,20,21).
What are the key properties of 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid?
4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid has a molecular weight of 1001.53 g/mol, XLogP of 12.74, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenol;1-[5-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]ethanone;4-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid is sourced from PubChem (CID 158642732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).