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

C26H24N6O3 — CID 11950171

IUPAC2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C26H24N6O3/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/h2-10,13-15H,11-12,16H2,1H3,(H,27,33)(H,28,32)(H,29,30,31)
InChIKeyWBNSLYAHQGEHEX-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.06
Rot. Bonds9

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

2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide (PubChem CID 11950171) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
PubChem CID11950171
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C26H24N6O3/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/h2-10,13-15H,11-12,16H2,1H3,(H,27,33)(H,28,32)(H,29,30,31)
InChIKeyWBNSLYAHQGEHEX-UHFFFAOYSA-N
XLogP4.06
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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?
The IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide (CID 11950171) is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide is COCCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.
What is the InChIKey of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
The InChIKey is WBNSLYAHQGEHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/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/h2-10,13-15H,11-12,16H2,1H3,(H,27,33)(H,28,32)(H,29,30,31).
What are the key properties of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide has a molecular weight of 468.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 11950171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).