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

C24H29Cl3FN5O2 — CID 161464071

About 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

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 (PubChem CID 161464071) has the molecular formula C24H29Cl3FN5O2 and a molecular weight of 544.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161464071
• Molecular Formula: C24H29Cl3FN5O2
• Molecular Weight: 544.89 g/mol
• Exact Mass: 543.14
• IUPAC Name: 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
• SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCN1CC[C@H]2CNC[C@H]21.Cl.Cl
• InChI: InChI=1S/C24H27ClFN5O2.2ClH/c1-32-21-11-19-16(24(29-14-28-19)30-18-5-2-4-17(25)23(18)26)10-22(21)33-9-3-7-31-8-6-15-12-27-13-20(15)31;;/h2,4-5,10-11,14-15,20,27H,3,6-9,12-13H2,1H3,(H,28,29,30);2*1H/t15-,20+;;/m0../s1
• InChIKey: SKXUXWHELPXJBC-VRFXWXFCSA-N
• XLogP: 5.08
• TPSA: 71.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.89
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCN1CC[C@H]2CNC[C@H]21.Cl.Cl.

What is the InChIKey of 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?

The InChIKey is SKXUXWHELPXJBC-VRFXWXFCSA-N. The full InChI is InChI=1S/C24H27ClFN5O2.2ClH/c1-32-21-11-19-16(24(29-14-28-19)30-18-5-2-4-17(25)23(18)26)10-22(21)33-9-3-7-31-8-6-15-12-27-13-20(15)31;;/h2,4-5,10-11,14-15,20,27H,3,6-9,12-13H2,1H3,(H,28,29,30);2*1H/t15-,20+;;/m0../s1.

What are the key properties of 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?

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 has a molecular weight of 544.89 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161464071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).