N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine

C28H24ClFN4O2 — CID 90196921

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine
SMILESCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C28H24ClFN4O2/c1-2-31-15-22-8-11-26(36-22)19-6-9-25-23(13-19)28(33-17-32-25)34-21-7-10-27(24(29)14-21)35-16-18-4-3-5-20(30)12-18/h3-14,17,31H,2,15-16H2,1H3,(H,32,33,34)
InChIKeyLOXGTIMDXOJVAM-UHFFFAOYSA-N
MW502.98 g/mol
LogP7.11
Rot. Bonds9

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine (PubChem CID 90196921) has the molecular formula C28H24ClFN4O2 and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine
PubChem CID90196921
Molecular FormulaC28H24ClFN4O2
Molecular Weight502.98 g/mol
Exact Mass502.16
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine
SMILESCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C28H24ClFN4O2/c1-2-31-15-22-8-11-26(36-22)19-6-9-25-23(13-19)28(33-17-32-25)34-21-7-10-27(24(29)14-21)35-16-18-4-3-5-20(30)12-18/h3-14,17,31H,2,15-16H2,1H3,(H,32,33,34)
InChIKeyLOXGTIMDXOJVAM-UHFFFAOYSA-N
XLogP7.11
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine (CID 90196921) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine is CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine?
The InChIKey is LOXGTIMDXOJVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O2/c1-2-31-15-22-8-11-26(36-22)19-6-9-25-23(13-19)28(33-17-32-25)34-21-7-10-27(24(29)14-21)35-16-18-4-3-5-20(30)12-18/h3-14,17,31H,2,15-16H2,1H3,(H,32,33,34).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine has a molecular weight of 502.98 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(ethylaminomethyl)furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 90196921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).