N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine

C30H34N6 — CID 154959950

IUPACN'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine
SMILESC#CCCc1ccc(-c2cnc3c(Nc4ccc(C(=C)NCCCCCN)c(C)c4)nccn23)cc1
InChIInChI=1S/C30H34N6/c1-4-5-9-24-10-12-25(13-11-24)28-21-34-30-29(33-18-19-36(28)30)35-26-14-15-27(22(2)20-26)23(3)32-17-8-6-7-16-31/h1,10-15,18-21,32H,3,5-9,16-17,31H2,2H3,(H,33,35)
InChIKeyPFXHSHLWYDGNGB-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.70
Rot. Bonds12

About N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine

N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine (PubChem CID 154959950) has the molecular formula C30H34N6 and a molecular weight of 478.64 g/mol. Its IUPAC name is N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine
PubChem CID154959950
Molecular FormulaC30H34N6
Molecular Weight478.64 g/mol
Exact Mass478.28
IUPAC NameN'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine
SMILESC#CCCc1ccc(-c2cnc3c(Nc4ccc(C(=C)NCCCCCN)c(C)c4)nccn23)cc1
InChIInChI=1S/C30H34N6/c1-4-5-9-24-10-12-25(13-11-24)28-21-34-30-29(33-18-19-36(28)30)35-26-14-15-27(22(2)20-26)23(3)32-17-8-6-7-16-31/h1,10-15,18-21,32H,3,5-9,16-17,31H2,2H3,(H,33,35)
InChIKeyPFXHSHLWYDGNGB-UHFFFAOYSA-N
XLogP5.70
TPSA80.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine?
The IUPAC name of N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine (CID 154959950) is N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine?
The canonical SMILES for N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine is C#CCCc1ccc(-c2cnc3c(Nc4ccc(C(=C)NCCCCCN)c(C)c4)nccn23)cc1.
What is the InChIKey of N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine?
The InChIKey is PFXHSHLWYDGNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6/c1-4-5-9-24-10-12-25(13-11-24)28-21-34-30-29(33-18-19-36(28)30)35-26-14-15-27(22(2)20-26)23(3)32-17-8-6-7-16-31/h1,10-15,18-21,32H,3,5-9,16-17,31H2,2H3,(H,33,35).
What are the key properties of N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine?
N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine has a molecular weight of 478.64 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[[3-(4-but-3-ynylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]ethenyl]pentane-1,5-diamine is sourced from PubChem (CID 154959950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).