6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

C30H26ClFN4O2 — CID 90196894

IUPAC6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESC/C=C/CNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C30H26ClFN4O2/c1-2-3-13-33-17-24-9-12-28(38-24)21-7-10-27-25(15-21)30(35-19-34-27)36-23-8-11-29(26(31)16-23)37-18-20-5-4-6-22(32)14-20/h2-12,14-16,19,33H,13,17-18H2,1H3,(H,34,35,36)/b3-2+
InChIKeySKJGKYQPHMGIQV-NSCUHMNNSA-N
MW529.02 g/mol
LogP7.67
Rot. Bonds10

About 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (PubChem CID 90196894) has the molecular formula C30H26ClFN4O2 and a molecular weight of 529.02 g/mol. Its IUPAC name is 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
PubChem CID90196894
Molecular FormulaC30H26ClFN4O2
Molecular Weight529.02 g/mol
Exact Mass528.17
IUPAC Name6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESC/C=C/CNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C30H26ClFN4O2/c1-2-3-13-33-17-24-9-12-28(38-24)21-7-10-27-25(15-21)30(35-19-34-27)36-23-8-11-29(26(31)16-23)37-18-20-5-4-6-22(32)14-20/h2-12,14-16,19,33H,13,17-18H2,1H3,(H,34,35,36)/b3-2+
InChIKeySKJGKYQPHMGIQV-NSCUHMNNSA-N
XLogP7.67
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium
CID 174069350
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide
CID 51348454
4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol
CID 90196858
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[(1,1-dideuterio-2-methylsulfonylethyl)amino]methyl]furan-2-yl]quinazolin-4-amine
CID 52913610
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide
CID 51348752
methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate
CID 69008001
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]quinazolin-4-amine nitrate
CID 86292695
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[1,1,2,2-tetradeuterio-2-(trideuteriomethylsulfinyl)ethyl]amino]methyl]furan-2-yl]quinazolin-4-amine;dihydrochloride
CID 171380869
acetic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71584952
1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol
CID 90197005
1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol
CID 71124229
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine
CID 146741807

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The IUPAC name of 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (CID 90196894) is 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is C/C=C/CNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.
What is the InChIKey of 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The InChIKey is SKJGKYQPHMGIQV-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H26ClFN4O2/c1-2-3-13-33-17-24-9-12-28(38-24)21-7-10-27-25(15-21)30(35-19-34-27)36-23-8-11-29(26(31)16-23)37-18-20-5-4-6-22(32)14-20/h2-12,14-16,19,33H,13,17-18H2,1H3,(H,34,35,36)/b3-2+.
What are the key properties of 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine has a molecular weight of 529.02 g/mol, XLogP of 7.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 90196894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).