2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

C28H25F3N6O5 — CID 117075819

IUPAC2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24N6O3.C2HF3O2/c1-34-12-11-27-24(33)16-35-20-6-4-5-17(14-20)25-30-23-8-3-2-7-21(23)26(31-25)29-19-9-10-22-18(13-19)15-28-32-22;3-2(4,5)1(6)7/h2-10,13-15H,11-12,16H2,1H3,(H,27,33)(H,28,32)(H,29,30,31);(H,6,7)
InChIKeyBEBXAAKBDHGSJC-UHFFFAOYSA-N
MW582.54 g/mol
LogP4.69
Rot. Bonds9

About 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117075819) has the molecular formula C28H25F3N6O5 and a molecular weight of 582.54 g/mol. Its IUPAC name is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID117075819
Molecular FormulaC28H25F3N6O5
Molecular Weight582.54 g/mol
Exact Mass582.18
IUPAC Name2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24N6O3.C2HF3O2/c1-34-12-11-27-24(33)16-35-20-6-4-5-17(14-20)25-30-23-8-3-2-7-21(23)26(31-25)29-19-9-10-22-18(13-19)15-28-32-22;3-2(4,5)1(6)7/h2-10,13-15H,11-12,16H2,1H3,(H,27,33)(H,28,32)(H,29,30,31);(H,6,7)
InChIKeyBEBXAAKBDHGSJC-UHFFFAOYSA-N
XLogP4.69
TPSA151.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.54
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (CID 117075819) is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is COCCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BEBXAAKBDHGSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3.C2HF3O2/c1-34-12-11-27-24(33)16-35-20-6-4-5-17(14-20)25-30-23-8-3-2-7-21(23)26(31-25)29-19-9-10-22-18(13-19)15-28-32-22;3-2(4,5)1(6)7/h2-10,13-15H,11-12,16H2,1H3,(H,27,33)(H,28,32)(H,29,30,31);(H,6,7).
What are the key properties of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).