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

C30H30F2N4O5 — CID 56943682

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

[2-amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943682) has the molecular formula C30H30F2N4O5 and a molecular weight of 564.59 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

• Compound Name: [2-amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• PubChem CID: 56943682
• Molecular Formula: C30H30F2N4O5
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.22
• IUPAC Name: [2-amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• SMILES: Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3COCCOCCOCCO)ccc2n1
• InChI: InChI=1S/C30H30F2N4O5/c31-25-14-22(18-41-12-11-40-10-9-39-8-7-37)23(15-26(25)32)19-5-6-27-24(13-19)28(35-30(33)34-27)29(38)36-16-20-3-1-2-4-21(20)17-36/h1-6,13-15,37H,7-12,16-18H2,(H2,33,34,35)
• InChIKey: FKGXOUNVPUOCOG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The IUPAC name of [2-amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943682) is [2-amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The canonical SMILES for [2-amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3COCCOCCOCCO)ccc2n1.

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

The InChIKey is FKGXOUNVPUOCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O5/c31-25-14-22(18-41-12-11-40-10-9-39-8-7-37)23(15-26(25)32)19-5-6-27-24(13-19)28(35-30(33)34-27)29(38)36-16-20-3-1-2-4-21(20)17-36/h1-6,13-15,37H,7-12,16-18H2,(H2,33,34,35).

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

[2-amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 564.59 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).