N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine

C28H21ClFN3O3S — CID 71662570

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C28H21ClFN3O3S/c1-37(34,35)23-9-5-19(6-10-23)20-7-11-26-24(14-20)28(32-17-31-26)33-22-8-12-27(25(29)15-22)36-16-18-3-2-4-21(30)13-18/h2-15,17H,16H2,1H3,(H,31,32,33)
InChIKeyCFAJLGLTWXUWTB-UHFFFAOYSA-N
MW534.01 g/mol
LogP6.82
Rot. Bonds7

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine (PubChem CID 71662570) has the molecular formula C28H21ClFN3O3S and a molecular weight of 534.01 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
PubChem CID71662570
Molecular FormulaC28H21ClFN3O3S
Molecular Weight534.01 g/mol
Exact Mass533.10
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C28H21ClFN3O3S/c1-37(34,35)23-9-5-19(6-10-23)20-7-11-26-24(14-20)28(32-17-31-26)33-22-8-12-27(25(29)15-22)36-16-18-3-2-4-21(30)13-18/h2-15,17H,16H2,1H3,(H,31,32,33)
InChIKeyCFAJLGLTWXUWTB-UHFFFAOYSA-N
XLogP6.82
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662405
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate
CID 66545304
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine
CID 25176913
tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate
CID 68905163
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-quinolin-5-ylquinazolin-4-amine
CID 71662068
[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate
CID 87399388
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
CID 160581701
CID 160581701
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine
CID 118717615
1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol
CID 71124229

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine (CID 71662570) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine is CS(=O)(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine?
The InChIKey is CFAJLGLTWXUWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O3S/c1-37(34,35)23-9-5-19(6-10-23)20-7-11-26-24(14-20)28(32-17-31-26)33-22-8-12-27(25(29)15-22)36-16-18-3-2-4-21(30)13-18/h2-15,17H,16H2,1H3,(H,31,32,33).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine has a molecular weight of 534.01 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 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-(4-methylsulfonylphenyl)quinazolin-4-amine is sourced from PubChem (CID 71662570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).