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

C29H41ClFN3O3 — CID 143731431

IUPAC4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane
SMILESCC1CCCCC1.CCC[C@H](CC)OC.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O
InChIInChI=1S/C15H11ClFN3O2.C7H16O.C7H14/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;1-4-6-7(5-2)8-3;1-7-5-3-2-4-6-7/h2-7,21H,1H3,(H,18,19,20);7H,4-6H2,1-3H3;7H,2-6H2,1H3/t;7-;/m.0./s1
InChIKeyISZUCLPTGPDHFK-IXSARBFQSA-N
MW534.12 g/mol
LogP8.68
Rot. Bonds7

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

4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane (PubChem CID 143731431) has the molecular formula C29H41ClFN3O3 and a molecular weight of 534.12 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane
PubChem CID143731431
Molecular FormulaC29H41ClFN3O3
Molecular Weight534.12 g/mol
Exact Mass533.28
IUPAC Name4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane
SMILESCC1CCCCC1.CCC[C@H](CC)OC.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O
InChIInChI=1S/C15H11ClFN3O2.C7H16O.C7H14/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;1-4-6-7(5-2)8-3;1-7-5-3-2-4-6-7/h2-7,21H,1H3,(H,18,19,20);7H,4-6H2,1-3H3;7H,2-6H2,1H3/t;7-;/m.0./s1
InChIKeyISZUCLPTGPDHFK-IXSARBFQSA-N
XLogP8.68
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.12
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;hexane;methylcyclohexane
CID 143731396
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)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
CID 143731370
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-octan-4-yloxyquinazolin-4-amine
CID 143282534
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate
CID 175803895

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane (CID 143731431) is 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane is CC1CCCCC1.CCC[C@H](CC)OC.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane?
The InChIKey is ISZUCLPTGPDHFK-IXSARBFQSA-N. The full InChI is InChI=1S/C15H11ClFN3O2.C7H16O.C7H14/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;1-4-6-7(5-2)8-3;1-7-5-3-2-4-6-7/h2-7,21H,1H3,(H,18,19,20);7H,4-6H2,1-3H3;7H,2-6H2,1H3/t;7-;/m.0./s1.
What are the key properties of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane?
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane has a molecular weight of 534.12 g/mol, XLogP of 8.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane is sourced from PubChem (CID 143731431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).