2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine

C25H31N5O — CID 121453138

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILESCOc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H31N5O/c1-29-16-18-30(19-17-29)15-5-14-26-25-22-6-3-4-7-23(22)27-24(28-25)13-10-20-8-11-21(31-2)12-9-20/h3-4,6-13H,5,14-19H2,1-2H3,(H,26,27,28)/b13-10+
InChIKeyIADKZDVCUPGHHG-JLHYYAGUSA-N
MW417.56 g/mol
LogP3.86
Rot. Bonds8

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine

2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine (PubChem CID 121453138) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
PubChem CID121453138
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILESCOc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H31N5O/c1-29-16-18-30(19-17-29)15-5-14-26-25-22-6-3-4-7-23(22)27-24(28-25)13-10-20-8-11-21(31-2)12-9-20/h3-4,6-13H,5,14-19H2,1-2H3,(H,26,27,28)/b13-10+
InChIKeyIADKZDVCUPGHHG-JLHYYAGUSA-N
XLogP3.86
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine (CID 121453138) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine is COc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The InChIKey is IADKZDVCUPGHHG-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H31N5O/c1-29-16-18-30(19-17-29)15-5-14-26-25-22-6-3-4-7-23(22)27-24(28-25)13-10-20-8-11-21(31-2)12-9-20/h3-4,6-13H,5,14-19H2,1-2H3,(H,26,27,28)/b13-10+.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine has a molecular weight of 417.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine is sourced from PubChem (CID 121453138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).