4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane

C28H39ClFN3O2 — CID 143731396

IUPAC4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane
SMILESCC1CCCCC1.CCCCCC.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O
InChIInChI=1S/C15H11ClFN3O2.C7H14.C6H14/c1-22-13-6-11-8(5-12(13)21)15(19-7-18-11)20-10-4-2-3-9(16)14(10)17;1-7-5-3-2-4-6-7;1-3-5-6-4-2/h2-7,21H,1H3,(H,18,19,20);7H,2-6H2,1H3;3-6H2,1-2H3
InChIKeyVNCROEHXPLNCAU-UHFFFAOYSA-N
MW504.09 g/mol
LogP9.05
Rot. Bonds6

About 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane

4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane (PubChem CID 143731396) has the molecular formula C28H39ClFN3O2 and a molecular weight of 504.09 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane
PubChem CID143731396
Molecular FormulaC28H39ClFN3O2
Molecular Weight504.09 g/mol
Exact Mass503.27
IUPAC Name4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane
SMILESCC1CCCCC1.CCCCCC.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O
InChIInChI=1S/C15H11ClFN3O2.C7H14.C6H14/c1-22-13-6-11-8(5-12(13)21)15(19-7-18-11)20-10-4-2-3-9(16)14(10)17;1-7-5-3-2-4-6-7;1-3-5-6-4-2/h2-7,21H,1H3,(H,18,19,20);7H,2-6H2,1H3;3-6H2,1-2H3
InChIKeyVNCROEHXPLNCAU-UHFFFAOYSA-N
XLogP9.05
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.09
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexan-3-ol;methylcyclohexane
CID 143731387
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane
CID 143731431
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;N,N-dimethylacetamide;(3S)-hexan-3-ol;methylcyclohexane
CID 143731360
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;1-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 143731452
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide
CID 143731447
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-octan-4-yloxyquinazolin-4-amine
CID 143282534
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
CID 143731370
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane (CID 143731396) is 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane is CC1CCCCC1.CCCCCC.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane?
The InChIKey is VNCROEHXPLNCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O2.C7H14.C6H14/c1-22-13-6-11-8(5-12(13)21)15(19-7-18-11)20-10-4-2-3-9(16)14(10)17;1-7-5-3-2-4-6-7;1-3-5-6-4-2/h2-7,21H,1H3,(H,18,19,20);7H,2-6H2,1H3;3-6H2,1-2H3.
What are the key properties of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane?
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane has a molecular weight of 504.09 g/mol, XLogP of 9.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane is sourced from PubChem (CID 143731396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).