(E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine

C29H36N8 — CID 10577217

IUPAC(E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine
SMILES[H]/N=C(/C=C/c1ccc(-c2cn3cc(/C=C/C(=N/[H])N4CCN(C)CC4)ccc3n2)cc1)N1CCN(C)CC1
InChIInChI=1S/C29H36N8/c1-33-13-17-35(18-14-33)27(30)10-5-23-3-8-25(9-4-23)26-22-37-21-24(7-12-29(37)32-26)6-11-28(31)36-19-15-34(2)16-20-36/h3-12,21-22,30-31H,13-20H2,1-2H3/b10-5+,11-6+,30-27-,31-28-
InChIKeyGZSRIFDIFVLLGI-UHQIDFLOSA-N
MW496.66 g/mol
LogP3.48
Rot. Bonds5

About (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine

(E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine (PubChem CID 10577217) has the molecular formula C29H36N8 and a molecular weight of 496.66 g/mol. Its IUPAC name is (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine
PubChem CID10577217
Molecular FormulaC29H36N8
Molecular Weight496.66 g/mol
Exact Mass496.31
IUPAC Name(E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine
SMILES[H]/N=C(/C=C/c1ccc(-c2cn3cc(/C=C/C(=N/[H])N4CCN(C)CC4)ccc3n2)cc1)N1CCN(C)CC1
InChIInChI=1S/C29H36N8/c1-33-13-17-35(18-14-33)27(30)10-5-23-3-8-25(9-4-23)26-22-37-21-24(7-12-29(37)32-26)6-11-28(31)36-19-15-34(2)16-20-36/h3-12,21-22,30-31H,13-20H2,1-2H3/b10-5+,11-6+,30-27-,31-28-
InChIKeyGZSRIFDIFVLLGI-UHQIDFLOSA-N
XLogP3.48
TPSA77.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine?
The IUPAC name of (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine (CID 10577217) is (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine.
What is the SMILES notation for (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine?
The canonical SMILES for (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine is [H]/N=C(/C=C/c1ccc(-c2cn3cc(/C=C/C(=N/[H])N4CCN(C)CC4)ccc3n2)cc1)N1CCN(C)CC1.
What is the InChIKey of (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine?
The InChIKey is GZSRIFDIFVLLGI-UHQIDFLOSA-N. The full InChI is InChI=1S/C29H36N8/c1-33-13-17-35(18-14-33)27(30)10-5-23-3-8-25(9-4-23)26-22-37-21-24(7-12-29(37)32-26)6-11-28(31)36-19-15-34(2)16-20-36/h3-12,21-22,30-31H,13-20H2,1-2H3/b10-5+,11-6+,30-27-,31-28-.
What are the key properties of (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine?
(E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine has a molecular weight of 496.66 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-[(E)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine is sourced from PubChem (CID 10577217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).