7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine

C23H22BrCl2N3O5 — CID 66954887

About 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine

7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine (PubChem CID 66954887) has the molecular formula C23H22BrCl2N3O5 and a molecular weight of 571.26 g/mol. Its IUPAC name is 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine
• PubChem CID: 66954887
• Molecular Formula: C23H22BrCl2N3O5
• Molecular Weight: 571.26 g/mol
• Exact Mass: 569.01
• IUPAC Name: 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(Br)c(Cl)c3Cl)ncnc2cc1OC[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
• InChI: InChI=1S/C23H22BrCl2N3O5/c1-30-16-5-12-15(27-10-28-23(12)29-14-4-3-13(24)19(25)20(14)26)6-17(16)32-7-11-8-33-22-18(31-2)9-34-21(11)22/h3-6,10-11,18,21-22H,7-9H2,1-2H3,(H,27,28,29)/t11-,18+,21-,22-/m1/s1
• InChIKey: QTWKCJAINLFWKV-ZMQOCNJZSA-N
• XLogP: 5.26
• TPSA: 83.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.26
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine?

The IUPAC name of 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine (CID 66954887) is 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine.

What is the SMILES notation for 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine?

The canonical SMILES for 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3ccc(Br)c(Cl)c3Cl)ncnc2cc1OC[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC.

What is the InChIKey of 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine?

The InChIKey is QTWKCJAINLFWKV-ZMQOCNJZSA-N. The full InChI is InChI=1S/C23H22BrCl2N3O5/c1-30-16-5-12-15(27-10-28-23(12)29-14-4-3-13(24)19(25)20(14)26)6-17(16)32-7-11-8-33-22-18(31-2)9-34-21(11)22/h3-6,10-11,18,21-22H,7-9H2,1-2H3,(H,27,28,29)/t11-,18+,21-,22-/m1/s1.

What are the key properties of 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine?

7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine has a molecular weight of 571.26 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 66954887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).