5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid

C24H18N6O4 — CID 67134871

IUPAC5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid
SMILESCC(=O)Oc1ccc2nc(-c3cccc(N)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2c1
InChIInChI=1S/C24H18N6O4/c1-13(31)34-18-6-7-20-19(11-18)23(29-22(28-20)14-3-2-4-16(25)9-14)27-17-5-8-21-15(10-17)12-26-30(21)24(32)33/h2-12H,25H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyHRFCBYUIUAGCGS-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.42
Rot. Bonds4

About 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid

5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid (PubChem CID 67134871) has the molecular formula C24H18N6O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid
PubChem CID67134871
Molecular FormulaC24H18N6O4
Molecular Weight454.45 g/mol
Exact Mass454.14
IUPAC Name5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid
SMILESCC(=O)Oc1ccc2nc(-c3cccc(N)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2c1
InChIInChI=1S/C24H18N6O4/c1-13(31)34-18-6-7-20-19(11-18)23(29-22(28-20)14-3-2-4-16(25)9-14)27-17-5-8-21-15(10-17)12-26-30(21)24(32)33/h2-12H,25H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyHRFCBYUIUAGCGS-UHFFFAOYSA-N
XLogP4.42
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid?
The IUPAC name of 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid (CID 67134871) is 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid.
What is the SMILES notation for 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid?
The canonical SMILES for 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid is CC(=O)Oc1ccc2nc(-c3cccc(N)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2c1.
What is the InChIKey of 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid?
The InChIKey is HRFCBYUIUAGCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O4/c1-13(31)34-18-6-7-20-19(11-18)23(29-22(28-20)14-3-2-4-16(25)9-14)27-17-5-8-21-15(10-17)12-26-30(21)24(32)33/h2-12H,25H2,1H3,(H,32,33)(H,27,28,29).
What are the key properties of 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid?
5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid has a molecular weight of 454.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 67134871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).