1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone

C27H32FN5O3 — CID 90337658

IUPAC1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCC2CN(C(C)=O)CC21
InChIInChI=1S/C27H32FN5O3/c1-17-11-20(5-6-22(17)28)31-27-21-12-26(25(35-3)13-23(21)29-16-30-27)36-10-4-8-32-9-7-19-14-33(18(2)34)15-24(19)32/h5-6,11-13,16,19,24H,4,7-10,14-15H2,1-3H3,(H,29,30,31)
InChIKeyMYRQFCTWTORVGC-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.15
Rot. Bonds8

About 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone

1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone (PubChem CID 90337658) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
PubChem CID90337658
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCC2CN(C(C)=O)CC21
InChIInChI=1S/C27H32FN5O3/c1-17-11-20(5-6-22(17)28)31-27-21-12-26(25(35-3)13-23(21)29-16-30-27)36-10-4-8-32-9-7-19-14-33(18(2)34)15-24(19)32/h5-6,11-13,16,19,24H,4,7-10,14-15H2,1-3H3,(H,29,30,31)
InChIKeyMYRQFCTWTORVGC-UHFFFAOYSA-N
XLogP4.15
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone with MolForge

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Related Compounds

6-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 90337699
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)propoxy]quinazolin-4-amine
CID 71571892
N-(3-chloro-4-fluorophenyl)-6-[3-(6-ethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 71571663
6-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
CID 90337698
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
6-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propoxy]quinazolin-4-amine
CID 159165545
[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol
CID 25252963
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-[3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)propoxy]quinazolin-4-amine
CID 90337684
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-[3-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)propoxy]quinazolin-4-amine
CID 90337679
N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride
CID 140765458

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The IUPAC name of 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone (CID 90337658) is 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone is COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCC2CN(C(C)=O)CC21.
What is the InChIKey of 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The InChIKey is MYRQFCTWTORVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-17-11-20(5-6-22(17)28)31-27-21-12-26(25(35-3)13-23(21)29-16-30-27)36-10-4-8-32-9-7-19-14-33(18(2)34)15-24(19)32/h5-6,11-13,16,19,24H,4,7-10,14-15H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone has a molecular weight of 493.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 90337658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).