4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C91H76F7N17O3 — CID 123397507

About 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 123397507) has the molecular formula C91H76F7N17O3 and a molecular weight of 1588.71 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 123397507
• Molecular Formula: C91H76F7N17O3
• Molecular Weight: 1588.71 g/mol
• Exact Mass: 1587.62
• IUPAC Name: 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1ncc2c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3CCc3ccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)cc3C#Cc3ccc4c(NC)nc(-c5ncc6c(C#Cc7cc(C(=O)Nc8cc(-n9cnc(C)c9)cc(C(F)(F)F)c8)ccc7F)cccc6n5)nc4c3)cccc2n1
• InChI: InChI=1S/C91H76F7N17O3/c1-56-52-115(55-103-56)74-47-70(90(93,94)95)46-73(48-74)106-88(118)68-29-33-79(92)66(44-68)25-23-62-8-6-10-80-76(62)50-101-84(107-80)85-108-82-42-57(15-32-75(82)83(99-2)110-85)12-18-65-45-71(104-86(116)63-16-13-58(14-17-63)53-113-38-34-111(4)35-39-113)30-27-60(65)20-19-59-21-26-67(43-64(59)24-22-61-9-7-11-81-77(61)51-102-89(100-3)109-81)87(117)105-72-31-28-69(78(49-72)91(96,97)98)54-114-40-36-112(5)37-41-114/h6-11,13-17,21,26-33,42-52,55H,19-20,34-41,53-54H2,1-5H3,(H,104,116)(H,105,117)(H,106,118)(H,99,108,110)(H,100,102,109)
• InChIKey: HEYXWRDBGWXEPM-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 219.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.71
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 123397507) is 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CNc1ncc2c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3CCc3ccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)cc3C#Cc3ccc4c(NC)nc(-c5ncc6c(C#Cc7cc(C(=O)Nc8cc(-n9cnc(C)c9)cc(C(F)(F)F)c8)ccc7F)cccc6n5)nc4c3)cccc2n1.

What is the InChIKey of 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is HEYXWRDBGWXEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H76F7N17O3/c1-56-52-115(55-103-56)74-47-70(90(93,94)95)46-73(48-74)106-88(118)68-29-33-79(92)66(44-68)25-23-62-8-6-10-80-76(62)50-101-84(107-80)85-108-82-42-57(15-32-75(82)83(99-2)110-85)12-18-65-45-71(104-86(116)63-16-13-58(14-17-63)53-113-38-34-111(4)35-39-113)30-27-60(65)20-19-59-21-26-67(43-64(59)24-22-61-9-7-11-81-77(61)51-102-89(100-3)109-81)87(117)105-72-31-28-69(78(49-72)91(96,97)98)54-114-40-36-112(5)37-41-114/h6-11,13-17,21,26-33,42-52,55H,19-20,34-41,53-54H2,1-5H3,(H,104,116)(H,105,117)(H,106,118)(H,99,108,110)(H,100,102,109).

What are the key properties of 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1588.71 g/mol, XLogP of 15.17, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123397507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).