[2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C28H26F2N4O4 — CID 56943774

About [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943774) has the molecular formula C28H26F2N4O4 and a molecular weight of 520.54 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

• Compound Name: [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• PubChem CID: 56943774
• Molecular Formula: C28H26F2N4O4
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.19
• IUPAC Name: [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• SMILES: Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3COCCOCCO)ccc2n1
• InChI: InChI=1S/C28H26F2N4O4/c29-23-12-20(16-38-10-9-37-8-7-35)21(13-24(23)30)17-5-6-25-22(11-17)26(33-28(31)32-25)27(36)34-14-18-3-1-2-4-19(18)15-34/h1-6,11-13,35H,7-10,14-16H2,(H2,31,32,33)
• InChIKey: SIVWPJHIIANBEK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The IUPAC name of [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943774) is [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

What is the SMILES notation for [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The canonical SMILES for [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3COCCOCCO)ccc2n1.

What is the InChIKey of [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The InChIKey is SIVWPJHIIANBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4/c29-23-12-20(16-38-10-9-37-8-7-35)21(13-24(23)30)17-5-6-25-22(11-17)26(33-28(31)32-25)27(36)34-14-18-3-1-2-4-19(18)15-34/h1-6,11-13,35H,7-10,14-16H2,(H2,31,32,33).

What are the key properties of [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

[2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 520.54 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).