4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine

C40H23ClF2N8 — CID 163806972

About 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine

4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine (PubChem CID 163806972) has the molecular formula C40H23ClF2N8 and a molecular weight of 689.13 g/mol. Its IUPAC name is 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine.

Molecular Properties

• Compound Name: 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine
• PubChem CID: 163806972
• Molecular Formula: C40H23ClF2N8
• Molecular Weight: 689.13 g/mol
• Exact Mass: 688.17
• IUPAC Name: 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine
• SMILES: Fc1ccc(-c2c(Cl)nc(-c3ccnc(-c4cc(-c5cnc(-c6ccncc6)nc5-c5ccncc5)ccc4F)c3)nc2-c2ccncc2)cc1
• InChI: InChI=1S/C40H23ClF2N8/c41-38-35(24-1-4-30(42)5-2-24)37(26-9-16-45-17-10-26)50-40(51-38)29-13-20-47-34(22-29)31-21-28(3-6-33(31)43)32-23-48-39(27-11-18-46-19-12-27)49-36(32)25-7-14-44-15-8-25/h1-23H
• InChIKey: NJVQXELCSZDYEZ-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.13
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine?

The IUPAC name of 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine (CID 163806972) is 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine.

What is the SMILES notation for 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine?

The canonical SMILES for 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine is Fc1ccc(-c2c(Cl)nc(-c3ccnc(-c4cc(-c5cnc(-c6ccncc6)nc5-c5ccncc5)ccc4F)c3)nc2-c2ccncc2)cc1.

What is the InChIKey of 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine?

The InChIKey is NJVQXELCSZDYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23ClF2N8/c41-38-35(24-1-4-30(42)5-2-24)37(26-9-16-45-17-10-26)50-40(51-38)29-13-20-47-34(22-29)31-21-28(3-6-33(31)43)32-23-48-39(27-11-18-46-19-12-27)49-36(32)25-7-14-44-15-8-25/h1-23H.

What are the key properties of 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine?

4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine has a molecular weight of 689.13 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[2-[5-(2,4-dipyridin-4-ylpyrimidin-5-yl)-2-fluorophenyl]-4-pyridinyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidine is sourced from PubChem (CID 163806972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).