3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H50F3N9O4 — CID 175596544

About 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175596544) has the molecular formula C43H50F3N9O4 and a molecular weight of 813.93 g/mol. Its IUPAC name is 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175596544
• Molecular Formula: C43H50F3N9O4
• Molecular Weight: 813.93 g/mol
• Exact Mass: 813.39
• IUPAC Name: 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1N1CCN(CC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C43H50F3N9O4/c1-4-59-38-21-34-35(49-26(3)50-40(34)48-25(2)28-17-30(43(44,45)46)20-31(47)18-28)22-37(38)54-15-13-52(14-16-54)23-27-9-11-53(12-10-27)32-5-6-33-29(19-32)24-55(42(33)58)36-7-8-39(56)51-41(36)57/h5-6,17-22,25,27,36H,4,7-16,23-24,47H2,1-3H3,(H,48,49,50)(H,51,56,57)
• InChIKey: ICZOUTHHIFIVBL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 149.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.93
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175596544) is 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1N1CCN(CC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ICZOUTHHIFIVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F3N9O4/c1-4-59-38-21-34-35(49-26(3)50-40(34)48-25(2)28-17-30(43(44,45)46)20-31(47)18-28)22-37(38)54-15-13-52(14-16-54)23-27-9-11-53(12-10-27)32-5-6-33-29(19-32)24-55(42(33)58)36-7-8-39(56)51-41(36)57/h5-6,17-22,25,27,36H,4,7-16,23-24,47H2,1-3H3,(H,48,49,50)(H,51,56,57).

What are the key properties of 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 813.93 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-ethoxy-2-methylquinazolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175596544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).