2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

C36H34FN5O6 — CID 155600124

IUPAC2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(C(C(N)=O)(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCOC
InChIInChI=1S/C36H34FN5O6/c1-45-14-16-47-31-19-27-30(20-32(31)48-17-15-46-2)39-22-40-33(27)41-29-13-12-25(18-28(29)37)36(35(38)44,24-9-4-3-5-10-24)42-21-23-8-6-7-11-26(23)34(42)43/h3-13,18-20,22H,14-17,21H2,1-2H3,(H2,38,44)(H,39,40,41)
InChIKeyTUVJXZHCFOSDTK-UHFFFAOYSA-N
MW651.69 g/mol
LogP4.95
Rot. Bonds14

About 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 155600124) has the molecular formula C36H34FN5O6 and a molecular weight of 651.69 g/mol. Its IUPAC name is 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
PubChem CID155600124
Molecular FormulaC36H34FN5O6
Molecular Weight651.69 g/mol
Exact Mass651.25
IUPAC Name2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(C(C(N)=O)(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCOC
InChIInChI=1S/C36H34FN5O6/c1-45-14-16-47-31-19-27-30(20-32(31)48-17-15-46-2)39-22-40-33(27)41-29-13-12-25(18-28(29)37)36(35(38)44,24-9-4-3-5-10-24)42-21-23-8-6-7-11-26(23)34(42)43/h3-13,18-20,22H,14-17,21H2,1-2H3,(H2,38,44)(H,39,40,41)
InChIKeyTUVJXZHCFOSDTK-UHFFFAOYSA-N
XLogP4.95
TPSA138.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.69
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The IUPAC name of 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 155600124) is 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.
What is the SMILES notation for 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The canonical SMILES for 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COCCOc1cc2ncnc(Nc3ccc(C(C(N)=O)(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCOC.
What is the InChIKey of 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The InChIKey is TUVJXZHCFOSDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O6/c1-45-14-16-47-31-19-27-30(20-32(31)48-17-15-46-2)39-22-40-33(27)41-29-13-12-25(18-28(29)37)36(35(38)44,24-9-4-3-5-10-24)42-21-23-8-6-7-11-26(23)34(42)43/h3-13,18-20,22H,14-17,21H2,1-2H3,(H2,38,44)(H,39,40,41).
What are the key properties of 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide has a molecular weight of 651.69 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 155600124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).