7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine

C27H21ClF3N3O5 — CID 58617041

About 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine

7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine (PubChem CID 58617041) has the molecular formula C27H21ClF3N3O5 and a molecular weight of 559.93 g/mol. Its IUPAC name is 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine
• PubChem CID: 58617041
• Molecular Formula: C27H21ClF3N3O5
• Molecular Weight: 559.93 g/mol
• Exact Mass: 559.11
• IUPAC Name: 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine
• SMILES: COc1cc2c(Nc3cc(F)c(Oc4ccc(Cl)cc4)c(F)c3)ncnc2cc1OC1CO[C@H]2C(F)CO[C@@H]12
• InChI: InChI=1S/C27H21ClF3N3O5/c1-35-21-8-16-20(9-22(21)39-23-11-37-25-19(31)10-36-26(23)25)32-12-33-27(16)34-14-6-17(29)24(18(30)7-14)38-15-4-2-13(28)3-5-15/h2-9,12,19,23,25-26H,10-11H2,1H3,(H,32,33,34)/t19?,23?,25-,26-/m0/s1
• InChIKey: XXVRAEWUOFARHO-PDYCKMPASA-N
• XLogP: 5.99
• TPSA: 83.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.93
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine?

The IUPAC name of 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine (CID 58617041) is 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine.

What is the SMILES notation for 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine?

The canonical SMILES for 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3cc(F)c(Oc4ccc(Cl)cc4)c(F)c3)ncnc2cc1OC1CO[C@H]2C(F)CO[C@@H]12.

What is the InChIKey of 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine?

The InChIKey is XXVRAEWUOFARHO-PDYCKMPASA-N. The full InChI is InChI=1S/C27H21ClF3N3O5/c1-35-21-8-16-20(9-22(21)39-23-11-37-25-19(31)10-36-26(23)25)32-12-33-27(16)34-14-6-17(29)24(18(30)7-14)38-15-4-2-13(28)3-5-15/h2-9,12,19,23,25-26H,10-11H2,1H3,(H,32,33,34)/t19?,23?,25-,26-/m0/s1.

What are the key properties of 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine?

7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine has a molecular weight of 559.93 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 58617041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).