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

C29H29ClF3N5O2 — CID 162624277

IUPACN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCN1CCN(CCCOc2ccc3ncnc(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C29H29ClF3N5O2/c1-37-11-13-38(14-12-37)10-3-15-39-22-7-8-26-24(18-22)28(35-19-34-26)36-21-6-9-27(25(30)17-21)40-23-5-2-4-20(16-23)29(31,32)33/h2,4-9,16-19H,3,10-15H2,1H3,(H,34,35,36)
InChIKeyVSYOVFHEDBUDLO-UHFFFAOYSA-N
MW572.03 g/mol
LogP6.85
Rot. Bonds9

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

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 162624277) has the molecular formula C29H29ClF3N5O2 and a molecular weight of 572.03 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
PubChem CID162624277
Molecular FormulaC29H29ClF3N5O2
Molecular Weight572.03 g/mol
Exact Mass571.20
IUPAC NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCN1CCN(CCCOc2ccc3ncnc(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C29H29ClF3N5O2/c1-37-11-13-38(14-12-37)10-3-15-39-22-7-8-26-24(18-22)28(35-19-34-26)36-21-6-9-27(25(30)17-21)40-23-5-2-4-20(16-23)29(31,32)33/h2,4-9,16-19H,3,10-15H2,1H3,(H,34,35,36)
InChIKeyVSYOVFHEDBUDLO-UHFFFAOYSA-N
XLogP6.85
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.03
LogP ≤ 56.85
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-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 162624277) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is CN1CCN(CCCOc2ccc3ncnc(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)c3c2)CC1.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is VSYOVFHEDBUDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O2/c1-37-11-13-38(14-12-37)10-3-15-39-22-7-8-26-24(18-22)28(35-19-34-26)36-21-6-9-27(25(30)17-21)40-23-5-2-4-20(16-23)29(31,32)33/h2,4-9,16-19H,3,10-15H2,1H3,(H,34,35,36).
What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 572.03 g/mol, XLogP of 6.85, 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-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 162624277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).