N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine

C29H25N5 — CID 161297730

IUPACN-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine
SMILESC#CC(C)c1cccc(Nc2nccn3c(C4=CC(C=C)N=C4c4cccc(C)c4)cnc23)c1
InChIInChI=1S/C29H25N5/c1-5-20(4)21-10-8-12-24(16-21)33-28-29-31-18-26(34(29)14-13-30-28)25-17-23(6-2)32-27(25)22-11-7-9-19(3)15-22/h1,6-18,20,23H,2H2,3-4H3,(H,30,33)
InChIKeyVHESWSZKLGGTTR-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.96
Rot. Bonds6

About N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine

N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine (PubChem CID 161297730) has the molecular formula C29H25N5 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine
PubChem CID161297730
Molecular FormulaC29H25N5
Molecular Weight443.55 g/mol
Exact Mass443.21
IUPAC NameN-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine
SMILESC#CC(C)c1cccc(Nc2nccn3c(C4=CC(C=C)N=C4c4cccc(C)c4)cnc23)c1
InChIInChI=1S/C29H25N5/c1-5-20(4)21-10-8-12-24(16-21)33-28-29-31-18-26(34(29)14-13-30-28)25-17-23(6-2)32-27(25)22-11-7-9-19(3)15-22/h1,6-18,20,23H,2H2,3-4H3,(H,30,33)
InChIKeyVHESWSZKLGGTTR-UHFFFAOYSA-N
XLogP5.96
TPSA54.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-(1-methylpyrazol-4-yl)-N-[3-(3H-pyrrol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
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1-N-[3-[1-[(Z,2E)-2-ethylidenepent-3-enyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 143460831
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Frequently Asked Questions

What is the IUPAC name of N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine?
The IUPAC name of N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine (CID 161297730) is N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine.
What is the SMILES notation for N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine?
The canonical SMILES for N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine is C#CC(C)c1cccc(Nc2nccn3c(C4=CC(C=C)N=C4c4cccc(C)c4)cnc23)c1.
What is the InChIKey of N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine?
The InChIKey is VHESWSZKLGGTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5/c1-5-20(4)21-10-8-12-24(16-21)33-28-29-31-18-26(34(29)14-13-30-28)25-17-23(6-2)32-27(25)22-11-7-9-19(3)15-22/h1,6-18,20,23H,2H2,3-4H3,(H,30,33).
What are the key properties of N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine?
N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 443.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-but-3-yn-2-ylphenyl)-3-[2-ethenyl-5-(3-methylphenyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 161297730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).