N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine

C28H30FN5O — CID 20963171

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine
SMILESCOc1ccc(-c2nc(NCCCN3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C28H30FN5O/c1-35-24-13-7-21(8-14-24)27-31-26-6-3-2-5-25(26)28(32-27)30-15-4-16-33-17-19-34(20-18-33)23-11-9-22(29)10-12-23/h2-3,5-14H,4,15-20H2,1H3,(H,30,31,32)
InChIKeyGSZOOEVUKAPLCE-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.07
Rot. Bonds8

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine (PubChem CID 20963171) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine
PubChem CID20963171
Molecular FormulaC28H30FN5O
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine
SMILESCOc1ccc(-c2nc(NCCCN3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C28H30FN5O/c1-35-24-13-7-21(8-14-24)27-31-26-6-3-2-5-25(26)28(32-27)30-15-4-16-33-17-19-34(20-18-33)23-11-9-22(29)10-12-23/h2-3,5-14H,4,15-20H2,1H3,(H,30,31,32)
InChIKeyGSZOOEVUKAPLCE-UHFFFAOYSA-N
XLogP5.07
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine (CID 20963171) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine is COc1ccc(-c2nc(NCCCN3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
The InChIKey is GSZOOEVUKAPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-35-24-13-7-21(8-14-24)27-31-26-6-3-2-5-25(26)28(32-27)30-15-4-16-33-17-19-34(20-18-33)23-11-9-22(29)10-12-23/h2-3,5-14H,4,15-20H2,1H3,(H,30,31,32).
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine has a molecular weight of 471.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 20963171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).