5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine

C25H29FN4O6S — CID 123350873

About 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine

5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine (PubChem CID 123350873) has the molecular formula C25H29FN4O6S and a molecular weight of 532.59 g/mol. Its IUPAC name is 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine.

Molecular Properties

• Compound Name: 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
• PubChem CID: 123350873
• Molecular Formula: C25H29FN4O6S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.18
• IUPAC Name: 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
• SMILES: C=S(C)(=O)Nc1cc(OCC)c2c(Nc3ccc(F)cc3OC3COC4C(OC)COC34)ncnc2c1
• InChI: InChI=1S/C25H29FN4O6S/c1-5-33-19-10-15(30-37(3,4)31)9-17-22(19)25(28-13-27-17)29-16-7-6-14(26)8-18(16)36-21-12-35-23-20(32-2)11-34-24(21)23/h6-10,13,20-21,23-24H,3,5,11-12H2,1-2,4H3,(H,30,31)(H,27,28,29)
• InChIKey: BCLNRSOLTBXJMF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

The IUPAC name of 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine (CID 123350873) is 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine.

What is the SMILES notation for 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

The canonical SMILES for 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine is C=S(C)(=O)Nc1cc(OCC)c2c(Nc3ccc(F)cc3OC3COC4C(OC)COC34)ncnc2c1.

What is the InChIKey of 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

The InChIKey is BCLNRSOLTBXJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O6S/c1-5-33-19-10-15(30-37(3,4)31)9-17-22(19)25(28-13-27-17)29-16-7-6-14(26)8-18(16)36-21-12-35-23-20(32-2)11-34-24(21)23/h6-10,13,20-21,23-24H,3,5,11-12H2,1-2,4H3,(H,30,31)(H,27,28,29).

What are the key properties of 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine has a molecular weight of 532.59 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine is sourced from PubChem (CID 123350873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).