3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile

C66H64F2N14O7 — CID 160543843

About 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile

3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 160543843) has the molecular formula C66H64F2N14O7 and a molecular weight of 1203.32 g/mol. Its IUPAC name is 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile
• PubChem CID: 160543843
• Molecular Formula: C66H64F2N14O7
• Molecular Weight: 1203.32 g/mol
• Exact Mass: 1202.51
• IUPAC Name: 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile
• SMILES: Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O.Cc1nc2cccc(NCc3ccc(CN4CCN(c5ccc(C#N)cc5F)CC4)cc3)c2c(=O)n1C1CCC(=O)NC1=O.N#Cc1ccc(N2CCN(Cc3ccc(C=O)cc3)CC2)c(F)c1
• InChI: InChI=1S/C33H32FN7O3.C19H18FN3O.C14H14N4O3/c1-21-37-27-4-2-3-26(31(27)33(44)41(21)29-11-12-30(42)38-32(29)43)36-19-22-5-7-23(8-6-22)20-39-13-15-40(16-14-39)28-10-9-24(18-35)17-25(28)34;20-18-11-17(12-21)5-6-19(18)23-9-7-22(8-10-23)13-15-1-3-16(14-24)4-2-15;1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-10,17,29,36H,11-16,19-20H2,1H3,(H,38,42,43);1-6,11,14H,7-10,13H2;2-4,10H,5-6,15H2,1H3,(H,17,19,20)
• InChIKey: QXDRPXLRIZOFND-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 277.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.32
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile (CID 160543843) is 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile is Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O.Cc1nc2cccc(NCc3ccc(CN4CCN(c5ccc(C#N)cc5F)CC4)cc3)c2c(=O)n1C1CCC(=O)NC1=O.N#Cc1ccc(N2CCN(Cc3ccc(C=O)cc3)CC2)c(F)c1.

What is the InChIKey of 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile?

The InChIKey is QXDRPXLRIZOFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3.C19H18FN3O.C14H14N4O3/c1-21-37-27-4-2-3-26(31(27)33(44)41(21)29-11-12-30(42)38-32(29)43)36-19-22-5-7-23(8-6-22)20-39-13-15-40(16-14-39)28-10-9-24(18-35)17-25(28)34;20-18-11-17(12-21)5-6-19(18)23-9-7-22(8-10-23)13-15-1-3-16(14-24)4-2-15;1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-10,17,29,36H,11-16,19-20H2,1H3,(H,38,42,43);1-6,11,14H,7-10,13H2;2-4,10H,5-6,15H2,1H3,(H,17,19,20).

What are the key properties of 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile?

3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 1203.32 g/mol, XLogP of 6.72, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 160543843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).