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

C36H32ClFN4O2S — CID 142038796

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CCCNCCSc6ccccc6)o5)cc34)cc2Cl)c1
InChIInChI=1S/C36H32ClFN4O2S/c37-32-22-28(12-15-35(32)43-23-25-6-4-7-27(38)20-25)42-36-31-21-26(11-14-33(31)40-24-41-36)34-16-13-29(44-34)8-5-17-39-18-19-45-30-9-2-1-3-10-30/h1-4,6-7,9-16,20-22,24,39H,5,8,17-19,23H2,(H,40,41,42)
InChIKeyKJUUWXWCJWLBCJ-UHFFFAOYSA-N
MW639.20 g/mol
LogP9.32
Rot. Bonds14

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine (PubChem CID 142038796) has the molecular formula C36H32ClFN4O2S and a molecular weight of 639.20 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine
PubChem CID142038796
Molecular FormulaC36H32ClFN4O2S
Molecular Weight639.20 g/mol
Exact Mass638.19
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CCCNCCSc6ccccc6)o5)cc34)cc2Cl)c1
InChIInChI=1S/C36H32ClFN4O2S/c37-32-22-28(12-15-35(32)43-23-25-6-4-7-27(38)20-25)42-36-31-21-26(11-14-33(31)40-24-41-36)34-16-13-29(44-34)8-5-17-39-18-19-45-30-9-2-1-3-10-30/h1-4,6-7,9-16,20-22,24,39H,5,8,17-19,23H2,(H,40,41,42)
InChIKeyKJUUWXWCJWLBCJ-UHFFFAOYSA-N
XLogP9.32
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.20
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol
CID 90196858
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium
CID 174069350
CID 160581701
CID 160581701
6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 90196894
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine
CID 158650208
methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate
CID 69008001
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide
CID 51348454
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide
CID 51348752
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]quinazolin-4-amine nitrate
CID 86292695
acetic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71584952
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
benzenesulfonic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71300928

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine (CID 142038796) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CCCNCCSc6ccccc6)o5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine?
The InChIKey is KJUUWXWCJWLBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClFN4O2S/c37-32-22-28(12-15-35(32)43-23-25-6-4-7-27(38)20-25)42-36-31-21-26(11-14-33(31)40-24-41-36)34-16-13-29(44-34)8-5-17-39-18-19-45-30-9-2-1-3-10-30/h1-4,6-7,9-16,20-22,24,39H,5,8,17-19,23H2,(H,40,41,42).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 639.20 g/mol, XLogP of 9.32, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 142038796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).