4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione

C42H44FN5O4 — CID 159903798

About 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione

4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione (PubChem CID 159903798) has the molecular formula C42H44FN5O4 and a molecular weight of 701.84 g/mol. Its IUPAC name is 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione
• PubChem CID: 159903798
• Molecular Formula: C42H44FN5O4
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.34
• IUPAC Name: 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione
• SMILES: C=C(N)c1cc(-c2ccc(C#CC(C)(C)O)nc2C(C)C)ccc1F.CC(C)c1nc(C#CC(C)(C)O)ccc1-c1cccc2c(=O)[nH]c(=O)[nH]c12
• InChI: InChI=1S/C21H23FN2O.C21H21N3O3/c1-13(2)20-17(8-7-16(24-20)10-11-21(4,5)25)15-6-9-19(22)18(12-15)14(3)23;1-12(2)17-15(9-8-13(22-17)10-11-21(3,4)27)14-6-5-7-16-18(14)23-20(26)24-19(16)25/h6-9,12-13,25H,3,23H2,1-2,4-5H3;5-9,12,27H,1-4H3,(H2,23,24,25,26)
• InChIKey: NWHMMQCRUDFGRA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 157.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione?

The IUPAC name of 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione (CID 159903798) is 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione?

The canonical SMILES for 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione is C=C(N)c1cc(-c2ccc(C#CC(C)(C)O)nc2C(C)C)ccc1F.CC(C)c1nc(C#CC(C)(C)O)ccc1-c1cccc2c(=O)[nH]c(=O)[nH]c12.

What is the InChIKey of 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione?

The InChIKey is NWHMMQCRUDFGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O.C21H21N3O3/c1-13(2)20-17(8-7-16(24-20)10-11-21(4,5)25)15-6-9-19(22)18(12-15)14(3)23;1-12(2)17-15(9-8-13(22-17)10-11-21(3,4)27)14-6-5-7-16-18(14)23-20(26)24-19(16)25/h6-9,12-13,25H,3,23H2,1-2,4-5H3;5-9,12,27H,1-4H3,(H2,23,24,25,26).

What are the key properties of 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione?

4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione has a molecular weight of 701.84 g/mol, XLogP of 6.59, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 159903798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).