1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid

C32H28ClFN4O4S — CID 159585060

IUPAC1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid
SMILESC=CC(=O)Cc1ccc2ncnc(Nc3ccc(NCc4cccc(F)c4)c(Cl)c3)c2c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H20ClFN4O.C7H8O3S/c1-2-20(32)11-16-6-8-23-21(12-16)25(30-15-29-23)31-19-7-9-24(22(26)13-19)28-14-17-4-3-5-18(27)10-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,12-13,15,28H,1,11,14H2,(H,29,30,31);2-5H,1H3,(H,8,9,10)
InChIKeyDJDMCTZNZKKVOH-UHFFFAOYSA-N
MW619.12 g/mol
LogP7.32
Rot. Bonds9

About 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid

1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid (PubChem CID 159585060) has the molecular formula C32H28ClFN4O4S and a molecular weight of 619.12 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid
PubChem CID159585060
Molecular FormulaC32H28ClFN4O4S
Molecular Weight619.12 g/mol
Exact Mass618.15
IUPAC Name1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid
SMILESC=CC(=O)Cc1ccc2ncnc(Nc3ccc(NCc4cccc(F)c4)c(Cl)c3)c2c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H20ClFN4O.C7H8O3S/c1-2-20(32)11-16-6-8-23-21(12-16)25(30-15-29-23)31-19-7-9-24(22(26)13-19)28-14-17-4-3-5-18(27)10-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,12-13,15,28H,1,11,14H2,(H,29,30,31);2-5H,1H3,(H,8,9,10)
InChIKeyDJDMCTZNZKKVOH-UHFFFAOYSA-N
XLogP7.32
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)
CID 90196896
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid
CID 56644742
bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)
CID 161308717
(E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
CID 146609953
1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol
CID 130348270
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662405
benzenesulfonic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71300928
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
CID 11699271
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-difluorophenyl)methyl]quinazoline-4,6-diamine
CID 156755708
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid (CID 159585060) is 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid is C=CC(=O)Cc1ccc2ncnc(Nc3ccc(NCc4cccc(F)c4)c(Cl)c3)c2c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid?
The InChIKey is DJDMCTZNZKKVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O.C7H8O3S/c1-2-20(32)11-16-6-8-23-21(12-16)25(30-15-29-23)31-19-7-9-24(22(26)13-19)28-14-17-4-3-5-18(27)10-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,12-13,15,28H,1,11,14H2,(H,29,30,31);2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid?
1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid has a molecular weight of 619.12 g/mol, XLogP of 7.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-[(3-fluorophenyl)methylamino]anilino]quinazolin-6-yl]but-3-en-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 159585060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).