[2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C28H27F2N5O2 — CID 56943448

IUPAC[2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCN(C)CCOCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H27F2N5O2/c1-34(2)9-10-37-16-20-12-23(29)24(30)13-21(20)17-7-8-25-22(11-17)26(33-28(31)32-25)27(36)35-14-18-5-3-4-6-19(18)15-35/h3-8,11-13H,9-10,14-16H2,1-2H3,(H2,31,32,33)
InChIKeyBGODISGMZVQAPU-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.39
Rot. Bonds7

About [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943448) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID56943448
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC Name[2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCN(C)CCOCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H27F2N5O2/c1-34(2)9-10-37-16-20-12-23(29)24(30)13-21(20)17-7-8-25-22(11-17)26(33-28(31)32-25)27(36)35-14-18-5-3-4-6-19(18)15-35/h3-8,11-13H,9-10,14-16H2,1-2H3,(H2,31,32,33)
InChIKeyBGODISGMZVQAPU-UHFFFAOYSA-N
XLogP4.39
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943448) is [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is CN(C)CCOCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is BGODISGMZVQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-34(2)9-10-37-16-20-12-23(29)24(30)13-21(20)17-7-8-25-22(11-17)26(33-28(31)32-25)27(36)35-14-18-5-3-4-6-19(18)15-35/h3-8,11-13H,9-10,14-16H2,1-2H3,(H2,31,32,33).
What are the key properties of [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 503.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).