4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine

C23H25FN4O5 — CID 144956164

About 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine

4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine (PubChem CID 144956164) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine
• PubChem CID: 144956164
• Molecular Formula: C23H25FN4O5
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.18
• IUPAC Name: 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine
• SMILES: COc1c(N)cc2ncnc(Nc3ccc(F)cc3OC3CO[C@@H]4C(OC)CO[C@H]34)c2c1C
• InChI: InChI=1S/C23H25FN4O5/c1-11-19-15(7-13(25)20(11)30-3)26-10-27-23(19)28-14-5-4-12(24)6-16(14)33-18-9-32-21-17(29-2)8-31-22(18)21/h4-7,10,17-18,21-22H,8-9,25H2,1-3H3,(H,26,27,28)/t17?,18?,21-,22-/m1/s1
• InChIKey: PCVOBNOZTWZALG-ODMAOCJESA-N
• XLogP: 2.97
• TPSA: 109.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine?

The IUPAC name of 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine (CID 144956164) is 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine.

What is the SMILES notation for 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine?

The canonical SMILES for 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine is COc1c(N)cc2ncnc(Nc3ccc(F)cc3OC3CO[C@@H]4C(OC)CO[C@H]34)c2c1C.

What is the InChIKey of 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine?

The InChIKey is PCVOBNOZTWZALG-ODMAOCJESA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-11-19-15(7-13(25)20(11)30-3)26-10-27-23(19)28-14-5-4-12(24)6-16(14)33-18-9-32-21-17(29-2)8-31-22(18)21/h4-7,10,17-18,21-22H,8-9,25H2,1-3H3,(H,26,27,28)/t17?,18?,21-,22-/m1/s1.

What are the key properties of 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine?

4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine has a molecular weight of 456.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine is sourced from PubChem (CID 144956164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).