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

C32H34F2N4O6 — CID 56943775

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

[2-amino-6-[4,5-difluoro-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943775) has the molecular formula C32H34F2N4O6 and a molecular weight of 608.64 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• PubChem CID: 56943775
• Molecular Formula: C32H34F2N4O6
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.24
• IUPAC Name: [2-amino-6-[4,5-difluoro-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• SMILES: Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3COCCOCCOCCOCCO)ccc2n1
• InChI: InChI=1S/C32H34F2N4O6/c33-27-16-24(20-44-14-13-43-12-11-42-10-9-41-8-7-39)25(17-28(27)34)21-5-6-29-26(15-21)30(37-32(35)36-29)31(40)38-18-22-3-1-2-4-23(22)19-38/h1-6,15-17,39H,7-14,18-20H2,(H2,35,36,37)
• InChIKey: RVVKYGDROSXMIL-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943775) is [2-amino-6-[4,5-difluoro-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3COCCOCCOCCOCCO)ccc2n1.

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

The InChIKey is RVVKYGDROSXMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O6/c33-27-16-24(20-44-14-13-43-12-11-42-10-9-41-8-7-39)25(17-28(27)34)21-5-6-29-26(15-21)30(37-32(35)36-29)31(40)38-18-22-3-1-2-4-23(22)19-38/h1-6,15-17,39H,7-14,18-20H2,(H2,35,36,37).

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

[2-amino-6-[4,5-difluoro-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 608.64 g/mol, XLogP of 3.87, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[4,5-difluoro-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).