N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C28H29ClFN5O2 — CID 162643774

IUPACN-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCN1CCN(CCCOc2ccc3ncnc(Nc4ccc(Oc5cccc(F)c5)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C28H29ClFN5O2/c1-34-11-13-35(14-12-34)10-3-15-36-22-7-8-26-24(18-22)28(32-19-31-26)33-21-6-9-27(25(29)17-21)37-23-5-2-4-20(30)16-23/h2,4-9,16-19H,3,10-15H2,1H3,(H,31,32,33)
InChIKeyXRHIVKCAVBTNNH-UHFFFAOYSA-N
MW522.02 g/mol
LogP5.97
Rot. Bonds9

About N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 162643774) has the molecular formula C28H29ClFN5O2 and a molecular weight of 522.02 g/mol. Its IUPAC name is N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
PubChem CID162643774
Molecular FormulaC28H29ClFN5O2
Molecular Weight522.02 g/mol
Exact Mass521.20
IUPAC NameN-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCN1CCN(CCCOc2ccc3ncnc(Nc4ccc(Oc5cccc(F)c5)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C28H29ClFN5O2/c1-34-11-13-35(14-12-34)10-3-15-36-22-7-8-26-24(18-22)28(32-19-31-26)33-21-6-9-27(25(29)17-21)37-23-5-2-4-20(30)16-23/h2,4-9,16-19H,3,10-15H2,1H3,(H,31,32,33)
InChIKeyXRHIVKCAVBTNNH-UHFFFAOYSA-N
XLogP5.97
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 162643774) is N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is CN1CCN(CCCOc2ccc3ncnc(Nc4ccc(Oc5cccc(F)c5)c(Cl)c4)c3c2)CC1.
What is the InChIKey of N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is XRHIVKCAVBTNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O2/c1-34-11-13-35(14-12-34)10-3-15-36-22-7-8-26-24(18-22)28(32-19-31-26)33-21-6-9-27(25(29)17-21)37-23-5-2-4-20(30)16-23/h2,4-9,16-19H,3,10-15H2,1H3,(H,31,32,33).
What are the key properties of N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 522.02 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 162643774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).