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

C24H27ClFN5 — CID 121453160

IUPAC7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILESCN1CCN(CCCNc2nc(/C=C/c3ccc(F)cc3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H27ClFN5/c1-30-13-15-31(16-14-30)12-2-11-27-24-21-9-6-19(25)17-22(21)28-23(29-24)10-5-18-3-7-20(26)8-4-18/h3-10,17H,2,11-16H2,1H3,(H,27,28,29)/b10-5+
InChIKeyBTHUBGNXAANILN-BJMVGYQFSA-N
MW439.97 g/mol
LogP4.64
Rot. Bonds7

About 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine

7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine (PubChem CID 121453160) has the molecular formula C24H27ClFN5 and a molecular weight of 439.97 g/mol. Its IUPAC name is 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
PubChem CID121453160
Molecular FormulaC24H27ClFN5
Molecular Weight439.97 g/mol
Exact Mass439.19
IUPAC Name7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILESCN1CCN(CCCNc2nc(/C=C/c3ccc(F)cc3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H27ClFN5/c1-30-13-15-31(16-14-30)12-2-11-27-24-21-9-6-19(25)17-22(21)28-23(29-24)10-5-18-3-7-20(26)8-4-18/h3-10,17H,2,11-16H2,1H3,(H,27,28,29)/b10-5+
InChIKeyBTHUBGNXAANILN-BJMVGYQFSA-N
XLogP4.64
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 121453138
N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
CID 121402528
N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453076
(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 90647151
N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine
CID 69149885
N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121402520
7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 69229320
6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine
CID 162665698
6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
CID 162645505
N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
CID 21100447
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine
CID 69150856
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride
CID 69150434

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The IUPAC name of 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine (CID 121453160) is 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine.
What is the SMILES notation for 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The canonical SMILES for 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine is CN1CCN(CCCNc2nc(/C=C/c3ccc(F)cc3)nc3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The InChIKey is BTHUBGNXAANILN-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H27ClFN5/c1-30-13-15-31(16-14-30)12-2-11-27-24-21-9-6-19(25)17-22(21)28-23(29-24)10-5-18-3-7-20(26)8-4-18/h3-10,17H,2,11-16H2,1H3,(H,27,28,29)/b10-5+.
What are the key properties of 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine has a molecular weight of 439.97 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine is sourced from PubChem (CID 121453160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).