tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate

C28H26N6O3 — CID 141159376

About tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate

tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate (PubChem CID 141159376) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate
• PubChem CID: 141159376
• Molecular Formula: C28H26N6O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.21
• IUPAC Name: tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate
• SMILES: CC(C)(C)OC(=O)CC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
• InChI: InChI=1S/C28H26N6O3/c1-28(2,3)37-25(36)15-24(35)30-19-8-6-7-17(13-19)26-32-23-10-5-4-9-21(23)27(33-26)31-20-11-12-22-18(14-20)16-29-34-22/h4-14,16H,15H2,1-3H3,(H,29,34)(H,30,35)(H,31,32,33)
• InChIKey: WBCMCFBXLXLXIM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate?

The IUPAC name of tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate (CID 141159376) is tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate.

What is the SMILES notation for tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate?

The canonical SMILES for tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.

What is the InChIKey of tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate?

The InChIKey is WBCMCFBXLXLXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-28(2,3)37-25(36)15-24(35)30-19-8-6-7-17(13-19)26-32-23-10-5-4-9-21(23)27(33-26)31-20-11-12-22-18(14-20)16-29-34-22/h4-14,16H,15H2,1-3H3,(H,29,34)(H,30,35)(H,31,32,33).

What are the key properties of tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate?

tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate has a molecular weight of 494.56 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate is sourced from PubChem (CID 141159376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).