N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate

C105H119Cl2F9N16O11S — CID 159099957

About N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate

N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate (PubChem CID 159099957) has the molecular formula C105H119Cl2F9N16O11S and a molecular weight of 2055.16 g/mol. Its IUPAC name is N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate.

Molecular Properties

• Compound Name: N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate
• PubChem CID: 159099957
• Molecular Formula: C105H119Cl2F9N16O11S
• Molecular Weight: 2055.16 g/mol
• Exact Mass: 2052.82
• IUPAC Name: N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate
• SMILES: CCOC(=O)CNCNCCC(c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1)N(CCN(C)C)C(=O)Cc1ccc(C(F)(F)F)c(F)c1.CCOc1ccc(-n2c(C(CCNC3CCSCC3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CN(C)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CCN)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C39H45F4N5O4S.C37H44F4N6O5.C29H30Cl2FN5O2/c1-2-52-30-10-8-29(9-11-30)48-37(45-34-6-4-3-5-31(34)38(48)50)35(13-16-44-28-14-23-53-24-15-28)47(18-17-46-19-21-51-22-20-46)36(49)26-27-7-12-32(33(40)25-27)39(41,42)43;1-5-51-27-14-12-26(13-15-27)47-35(44-31-10-8-7-9-28(31)36(47)50)32(17-18-42-24-43-23-34(49)52-6-2)46(20-19-45(3)4)33(48)22-25-11-16-29(30(38)21-25)37(39,40)41;1-35(2)15-16-36(27(38)18-19-7-12-23(30)24(31)17-19)26(13-14-33)28-34-25-6-4-3-5-22(25)29(39)37(28)21-10-8-20(32)9-11-21/h3-12,25,28,35,44H,2,13-24,26H2,1H3;7-16,21,32,42-43H,5-6,17-20,22-24H2,1-4H3;3-12,17,26H,13-16,18,33H2,1-2H3
• InChIKey: KDDQHLCWXVKUEI-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 291.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.16
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate?

The IUPAC name of N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate (CID 159099957) is N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate.

What is the SMILES notation for N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate?

The canonical SMILES for N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate is CCOC(=O)CNCNCCC(c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1)N(CCN(C)C)C(=O)Cc1ccc(C(F)(F)F)c(F)c1.CCOc1ccc(-n2c(C(CCNC3CCSCC3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CN(C)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CCN)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.

What is the InChIKey of N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate?

The InChIKey is KDDQHLCWXVKUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F4N5O4S.C37H44F4N6O5.C29H30Cl2FN5O2/c1-2-52-30-10-8-29(9-11-30)48-37(45-34-6-4-3-5-31(34)38(48)50)35(13-16-44-28-14-23-53-24-15-28)47(18-17-46-19-21-51-22-20-46)36(49)26-27-7-12-32(33(40)25-27)39(41,42)43;1-5-51-27-14-12-26(13-15-27)47-35(44-31-10-8-7-9-28(31)36(47)50)32(17-18-42-24-43-23-34(49)52-6-2)46(20-19-45(3)4)33(48)22-25-11-16-29(30(38)21-25)37(39,40)41;1-35(2)15-16-36(27(38)18-19-7-12-23(30)24(31)17-19)26(13-14-33)28-34-25-6-4-3-5-22(25)29(39)37(28)21-10-8-20(32)9-11-21/h3-12,25,28,35,44H,2,13-24,26H2,1H3;7-16,21,32,42-43H,5-6,17-20,22-24H2,1-4H3;3-12,17,26H,13-16,18,33H2,1-2H3.

What are the key properties of N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate?

N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate has a molecular weight of 2055.16 g/mol, XLogP of 15.82, 42 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thian-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;ethyl 2-[[[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]amino]methylamino]acetate is sourced from PubChem (CID 159099957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).