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

C29H28Cl3FN4O3S — CID 171380869

IUPACN-[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
SMILESCl.Cl.[2H]C([2H])([2H])S(=O)C([2H])([2H])C([2H])([2H])NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C29H26ClFN4O3S.2ClH/c1-39(36)12-11-32-16-23-7-10-27(38-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)37-17-19-3-2-4-21(31)13-19;;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*1H/i1D3,11D2,12D2;;
InChIKeyLLAWWXIDVUSAQG-HLZLAKKYSA-N
MW645.03 g/mol
LogP7.32
Rot. Bonds12

About 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

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 (PubChem CID 171380869) has the molecular formula C29H28Cl3FN4O3S and a molecular weight of 645.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171380869
Molecular FormulaC29H28Cl3FN4O3S
Molecular Weight645.03 g/mol
Exact Mass643.14
IUPAC NameN-[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
SMILESCl.Cl.[2H]C([2H])([2H])S(=O)C([2H])([2H])C([2H])([2H])NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C29H26ClFN4O3S.2ClH/c1-39(36)12-11-32-16-23-7-10-27(38-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)37-17-19-3-2-4-21(31)13-19;;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*1H/i1D3,11D2,12D2;;
InChIKeyLLAWWXIDVUSAQG-HLZLAKKYSA-N
XLogP7.32
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]quinazolin-4-amine nitrate
CID 86292695
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]-N-methylethanesulfonamide
CID 51348752
6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 90196894
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
acetic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71584952
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-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine
CID 67002325
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.[2H]C([2H])([2H])S(=O)C([2H])([2H])C([2H])([2H])NCc1ccc(-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-[[[1,1,2,2-tetradeuterio-2-(trideuteriomethylsulfinyl)ethyl]amino]methyl]furan-2-yl]quinazolin-4-amine;dihydrochloride?
The InChIKey is LLAWWXIDVUSAQG-HLZLAKKYSA-N. The full InChI is InChI=1S/C29H26ClFN4O3S.2ClH/c1-39(36)12-11-32-16-23-7-10-27(38-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)37-17-19-3-2-4-21(31)13-19;;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*1H/i1D3,11D2,12D2;;.
What are the key properties of 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?
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 has a molecular weight of 645.03 g/mol, XLogP of 7.32, 12 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-[[[1,1,2,2-tetradeuterio-2-(trideuteriomethylsulfinyl)ethyl]amino]methyl]furan-2-yl]quinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 171380869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).