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

C26H30FN5O3 — CID 90337698

IUPAC6-[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
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CC2CCC(=O)NC2C1
InChIInChI=1S/C26H30FN5O3/c1-16-10-18(5-6-20(16)27)30-26-19-11-24(23(34-2)12-21(19)28-15-29-26)35-9-3-8-32-13-17-4-7-25(33)31-22(17)14-32/h5-6,10-12,15,17,22H,3-4,7-9,13-14H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyFNAYZCPPWYJYEM-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.81
Rot. Bonds8

About 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

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 (PubChem CID 90337698) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID90337698
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name6-[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
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CC2CCC(=O)NC2C1
InChIInChI=1S/C26H30FN5O3/c1-16-10-18(5-6-20(16)27)30-26-19-11-24(23(34-2)12-21(19)28-15-29-26)35-9-3-8-32-13-17-4-7-25(33)31-22(17)14-32/h5-6,10-12,15,17,22H,3-4,7-9,13-14H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyFNAYZCPPWYJYEM-UHFFFAOYSA-N
XLogP3.81
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
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-(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-(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-(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
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
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 90337678
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CC2CCC(=O)NC2C1.
What is the InChIKey of 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?
The InChIKey is FNAYZCPPWYJYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-16-10-18(5-6-20(16)27)30-26-19-11-24(23(34-2)12-21(19)28-15-29-26)35-9-3-8-32-13-17-4-7-25(33)31-22(17)14-32/h5-6,10-12,15,17,22H,3-4,7-9,13-14H2,1-2H3,(H,31,33)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 479.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90337698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).