4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C132H123Cl3F5N27O11 — CID 159824065

About 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 159824065) has the molecular formula C132H123Cl3F5N27O11 and a molecular weight of 2464.96 g/mol. Its IUPAC name is 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• PubChem CID: 159824065
• Molecular Formula: C132H123Cl3F5N27O11
• Molecular Weight: 2464.96 g/mol
• Exact Mass: 2461.89
• IUPAC Name: 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• SMILES: CCCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CCNCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CCNCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COCCOCCOCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCOCCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
• InChI: InChI=1S/C28H27ClFN5O4.C28H28FN5O4.C26H23ClFN5O.C25H22ClFN6O.C25H23FN6O/c1-37-12-13-39-15-14-38-11-10-32-27-24(29)16-23(26(30)33-27)25-21-4-2-3-5-22(21)28(36)35(34-25)18-20-8-6-19(17-31)7-9-20;1-36-14-15-38-17-16-37-13-12-31-25-11-10-24(27(29)32-25)26-22-4-2-3-5-23(22)28(35)34(33-26)19-21-8-6-20(18-30)7-9-21;1-2-3-6-13-30-25-22(27)14-21(24(28)31-25)23-19-7-4-5-8-20(19)26(34)33(32-23)16-18-11-9-17(15-29)10-12-18;1-2-29-11-12-30-24-21(26)13-20(23(27)31-24)22-18-5-3-4-6-19(18)25(34)33(32-22)15-17-9-7-16(14-28)8-10-17;1-2-28-13-14-29-22-12-11-21(24(26)30-22)23-19-5-3-4-6-20(19)25(33)32(31-23)16-18-9-7-17(15-27)8-10-18/h2-9,16H,10-15,18H2,1H3,(H,32,33);2-11H,12-17,19H2,1H3,(H,31,32);4-5,7-12,14H,2-3,6,13,16H2,1H3,(H,30,31);3-10,13,29H,2,11-12,15H2,1H3,(H,30,31);3-12,28H,2,13-14,16H2,1H3,(H,29,30)
• InChIKey: NMPJCBPYZGTOIS-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 497.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 50
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2464.96
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 159824065) is 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CCCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CCNCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CCNCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COCCOCCOCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCOCCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.

What is the InChIKey of 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The InChIKey is NMPJCBPYZGTOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4.C28H28FN5O4.C26H23ClFN5O.C25H22ClFN6O.C25H23FN6O/c1-37-12-13-39-15-14-38-11-10-32-27-24(29)16-23(26(30)33-27)25-21-4-2-3-5-22(21)28(36)35(34-25)18-20-8-6-19(17-31)7-9-20;1-36-14-15-38-17-16-37-13-12-31-25-11-10-24(27(29)32-25)26-22-4-2-3-5-23(22)28(35)34(33-26)19-21-8-6-20(18-30)7-9-21;1-2-3-6-13-30-25-22(27)14-21(24(28)31-25)23-19-7-4-5-8-20(19)26(34)33(32-23)16-18-11-9-17(15-29)10-12-18;1-2-29-11-12-30-24-21(26)13-20(23(27)31-24)22-18-5-3-4-6-19(18)25(34)33(32-22)15-17-9-7-16(14-28)8-10-17;1-2-28-13-14-29-22-12-11-21(24(26)30-22)23-19-5-3-4-6-20(19)25(33)32(31-23)16-18-9-7-17(15-27)8-10-18/h2-9,16H,10-15,18H2,1H3,(H,32,33);2-11H,12-17,19H2,1H3,(H,31,32);4-5,7-12,14H,2-3,6,13,16H2,1H3,(H,30,31);3-10,13,29H,2,11-12,15H2,1H3,(H,30,31);3-12,28H,2,13-14,16H2,1H3,(H,29,30).

What are the key properties of 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 2464.96 g/mol, XLogP of 21.38, 50 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 159824065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).