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

C26H32FN5O2 — CID 90337699

IUPAC6-[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
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCCC2CNCC21
InChIInChI=1S/C26H32FN5O2/c1-17-11-19(6-7-21(17)27)31-26-20-12-25(24(33-2)13-22(20)29-16-30-26)34-10-4-9-32-8-3-5-18-14-28-15-23(18)32/h6-7,11-13,16,18,23,28H,3-5,8-10,14-15H2,1-2H3,(H,29,30,31)
InChIKeyAUUGZIOWTXBXFC-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.28
Rot. Bonds8

About 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

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 (PubChem CID 90337699) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID90337699
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name6-[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
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCCC2CNCC21
InChIInChI=1S/C26H32FN5O2/c1-17-11-19(6-7-21(17)27)31-26-20-12-25(24(33-2)13-22(20)29-16-30-26)34-10-4-9-32-8-3-5-18-14-28-15-23(18)32/h6-7,11-13,16,18,23,28H,3-5,8-10,14-15H2,1-2H3,(H,29,30,31)
InChIKeyAUUGZIOWTXBXFC-UHFFFAOYSA-N
XLogP4.28
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6-[3-[(3aS,6aS)-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;dihydrochloride
CID 161464071
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
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
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
[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol
CID 25252963
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
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-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473
(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol
CID 25253275
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCCC2CNCC21.
What is the InChIKey of 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?
The InChIKey is AUUGZIOWTXBXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-17-11-19(6-7-21(17)27)31-26-20-12-25(24(33-2)13-22(20)29-16-30-26)34-10-4-9-32-8-3-5-18-14-28-15-23(18)32/h6-7,11-13,16,18,23,28H,3-5,8-10,14-15H2,1-2H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 465.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90337699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).