4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine

C₂₃H₂₇FN₄O₄S — CID 123585051

About 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine

4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine (PubChem CID 123585051) has the molecular formula C₂₃H₂₇FN₄O₄S and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine.

Molecular Properties

• Compound Name: 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
• PubChem CID: 123585051
• Molecular Formula: C₂₃H₂₇FN₄O₄S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.17
• IUPAC Name: 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
• SMILES: C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCC(OC)OC3)ncnc2c1
• InChI: InChI=1S/C23H27FN4O4S/c1-14-9-16(28-33(3,4)29)11-19-22(14)23(26-13-25-19)27-18-7-5-15(24)10-20(18)32-17-6-8-21(30-2)31-12-17/h5,7,9-11,13,17,21H,3,6,8,12H2,1-2,4H3,(H,28,29)(H,25,26,27)
• InChIKey: GOUUWPFTHYKQHK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

The IUPAC name of 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine (CID 123585051) is 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine.

What is the SMILES notation for 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

The canonical SMILES for 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine is C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCC(OC)OC3)ncnc2c1.

What is the InChIKey of 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

The InChIKey is GOUUWPFTHYKQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-14-9-16(28-33(3,4)29)11-19-22(14)23(26-13-25-19)27-18-7-5-15(24)10-20(18)32-17-6-8-21(30-2)31-12-17/h5,7,9-11,13,17,21H,3,6,8,12H2,1-2,4H3,(H,28,29)(H,25,26,27).

What are the key properties of 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine has a molecular weight of 474.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine is sourced from PubChem (CID 123585051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123585051 — identifiers, structure, computed properties (public domain)

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