[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate

C25H21N5O2 — CID 59361940

IUPAC[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C25H21N5O2/c1-2-6-23(31)32-19-8-5-7-16(14-19)24-28-22-10-4-3-9-20(22)25(29-24)27-18-11-12-21-17(13-18)15-26-30-21/h3-5,7-15H,2,6H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyWZWBQRCMIMNTNG-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.62
Rot. Bonds6

About [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate

[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate (PubChem CID 59361940) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate.

Molecular Properties

Compound Name[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate
PubChem CID59361940
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C25H21N5O2/c1-2-6-23(31)32-19-8-5-7-16(14-19)24-28-22-10-4-3-9-20(22)25(29-24)27-18-11-12-21-17(13-18)15-26-30-21/h3-5,7-15H,2,6H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyWZWBQRCMIMNTNG-UHFFFAOYSA-N
XLogP5.62
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 11950170
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-prop-2-ynylacetamide
CID 11950700
ethane;N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 90856959
N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 59362002
tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate
CID 141159376
ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate
CID 162738751
2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 59361917
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 11950701
N-(1H-indazol-5-yl)-2-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-amine
CID 67135306
2-[4-(dimethylamino)phenyl]-N-(1H-indazol-5-yl)quinazolin-4-amine
CID 10156619
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 59361906
N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
CID 25014425

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate?
The IUPAC name of [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate (CID 59361940) is [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate.
What is the SMILES notation for [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate?
The canonical SMILES for [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate is CCCC(=O)Oc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.
What is the InChIKey of [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate?
The InChIKey is WZWBQRCMIMNTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-2-6-23(31)32-19-8-5-7-16(14-19)24-28-22-10-4-3-9-20(22)25(29-24)27-18-11-12-21-17(13-18)15-26-30-21/h3-5,7-15H,2,6H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate?
[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate has a molecular weight of 423.48 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate is sourced from PubChem (CID 59361940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).