(E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one

C23H19ClN4O2 — CID 154961562

IUPAC(E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)c(Cl)c4)cnc23)cc1
InChIInChI=1S/C23H19ClN4O2/c1-3-4-20(29)15-5-8-17(9-6-15)27-22-23-26-14-19(28(23)12-11-25-22)16-7-10-21(30-2)18(24)13-16/h3-14H,1-2H3,(H,25,27)/b4-3+
InChIKeyPNQWEDYQURMFPS-ONEGZZNKSA-N
MW418.88 g/mol
LogP5.56
Rot. Bonds6

About (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one

(E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one (PubChem CID 154961562) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one
PubChem CID154961562
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name(E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)c(Cl)c4)cnc23)cc1
InChIInChI=1S/C23H19ClN4O2/c1-3-4-20(29)15-5-8-17(9-6-15)27-22-23-26-14-19(28(23)12-11-25-22)16-7-10-21(30-2)18(24)13-16/h3-14H,1-2H3,(H,25,27)/b4-3+
InChIKeyPNQWEDYQURMFPS-ONEGZZNKSA-N
XLogP5.56
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]acetamide
CID 162384050
2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
CID 150596520
2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
CID 166593371
4-N-[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]-1-N-methylbenzene-1,4-diamine
CID 166890004
N-(4-methoxyphenyl)-3-phenylimidazo[1,2-a]pyrazin-8-amine
CID 11483908
N-(2-hydroxyethyl)-3-[8-(4-methoxyanilino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 46240955
3-(3-fluoro-4-methoxyphenyl)-N-methylimidazo[1,2-a]pyrazin-8-amine
CID 58777802
2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 166593305
[(2R)-azetidin-2-yl]-[4-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]methanone
CID 154943693
[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 154943640
N-[3-chloro-4-(N,S-dimethylsulfonimidoyl)phenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 162384086
[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 154943656

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one (CID 154961562) is (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one is C/C=C/C(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)c(Cl)c4)cnc23)cc1.
What is the InChIKey of (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one?
The InChIKey is PNQWEDYQURMFPS-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-3-4-20(29)15-5-8-17(9-6-15)27-22-23-26-14-19(28(23)12-11-25-22)16-7-10-21(30-2)18(24)13-16/h3-14H,1-2H3,(H,25,27)/b4-3+.
What are the key properties of (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one?
(E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one has a molecular weight of 418.88 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[3-(3-chloro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]but-2-en-1-one is sourced from PubChem (CID 154961562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).