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

C25H30FN5O2 — CID 90337659

IUPAC6-[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
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCC2NCCC21
InChIInChI=1S/C25H30FN5O2/c1-16-12-17(4-5-19(16)26)30-25-18-13-24(23(32-2)14-21(18)28-15-29-25)33-11-3-9-31-10-7-20-22(31)6-8-27-20/h4-5,12-15,20,22,27H,3,6-11H2,1-2H3,(H,28,29,30)
InChIKeyAIHFKQNXVKLHNZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.03
Rot. Bonds8

About 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,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine (PubChem CID 90337659) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID90337659
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name6-[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
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCC2NCCC21
InChIInChI=1S/C25H30FN5O2/c1-16-12-17(4-5-19(16)26)30-25-18-13-24(23(32-2)14-21(18)28-15-29-25)33-11-3-9-31-10-7-20-22(31)6-8-27-20/h4-5,12-15,20,22,27H,3,6-11H2,1-2H3,(H,28,29,30)
InChIKeyAIHFKQNXVKLHNZ-UHFFFAOYSA-N
XLogP4.03
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 90337659) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCC2NCCC21.
What is the InChIKey of 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?
The InChIKey is AIHFKQNXVKLHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-16-12-17(4-5-19(16)26)30-25-18-13-24(23(32-2)14-21(18)28-15-29-25)33-11-3-9-31-10-7-20-22(31)6-8-27-20/h4-5,12-15,20,22,27H,3,6-11H2,1-2H3,(H,28,29,30).
What are the key properties of 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,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 451.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 90337659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).