[2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate

C33H32F3N7O7 — CID 67134725

About [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 67134725) has the molecular formula C33H32F3N7O7 and a molecular weight of 695.66 g/mol. Its IUPAC name is [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 67134725
• Molecular Formula: C33H32F3N7O7
• Molecular Weight: 695.66 g/mol
• Exact Mass: 695.23
• IUPAC Name: [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: COCCOc1cc2c(Nc3ccc4[nH]ncc4c3)nc(-c3cccc(NC(=O)C(OC(=O)C(F)(F)F)N4CCOCC4)c3)nc2cc1OC
• InChI: InChI=1S/C33H32F3N7O7/c1-46-12-13-49-27-16-23-25(17-26(27)47-2)40-28(41-29(23)38-22-6-7-24-20(15-22)18-37-42-24)19-4-3-5-21(14-19)39-30(44)31(43-8-10-48-11-9-43)50-32(45)33(34,35)36/h3-7,14-18,31H,8-13H2,1-2H3,(H,37,42)(H,39,44)(H,38,40,41)
• InChIKey: QNXRWJAPSUEBOM-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 162.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate (CID 67134725) is [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate is COCCOc1cc2c(Nc3ccc4[nH]ncc4c3)nc(-c3cccc(NC(=O)C(OC(=O)C(F)(F)F)N4CCOCC4)c3)nc2cc1OC.

What is the InChIKey of [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is QNXRWJAPSUEBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O7/c1-46-12-13-49-27-16-23-25(17-26(27)47-2)40-28(41-29(23)38-22-6-7-24-20(15-22)18-37-42-24)19-4-3-5-21(14-19)39-30(44)31(43-8-10-48-11-9-43)50-32(45)33(34,35)36/h3-7,14-18,31H,8-13H2,1-2H3,(H,37,42)(H,39,44)(H,38,40,41).

What are the key properties of [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate?

[2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 695.66 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67134725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).