4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine

C26H28ClF4N7 — CID 91217937

About 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine

4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine (PubChem CID 91217937) has the molecular formula C26H28ClF4N7 and a molecular weight of 550.00 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
• PubChem CID: 91217937
• Molecular Formula: C26H28ClF4N7
• Molecular Weight: 550.00 g/mol
• Exact Mass: 549.20
• IUPAC Name: 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
• SMILES: CC1CN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)C(C)CN1
• InChI: InChI=1S/C26H28ClF4N7/c1-16-15-38(17(2)14-33-16)25-34-22(18-5-6-21(28)20(27)12-18)13-23(35-25)36-8-10-37(11-9-36)24-19(26(29,30)31)4-3-7-32-24/h3-7,12-13,16-17,33H,8-11,14-15H2,1-2H3
• InChIKey: JAARBRNGMGLALA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.00
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?

The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine (CID 91217937) is 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine.

What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?

The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine is CC1CN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)C(C)CN1.

What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?

The InChIKey is JAARBRNGMGLALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF4N7/c1-16-15-38(17(2)14-33-16)25-34-22(18-5-6-21(28)20(27)12-18)13-23(35-25)36-8-10-37(11-9-36)24-19(26(29,30)31)4-3-7-32-24/h3-7,12-13,16-17,33H,8-11,14-15H2,1-2H3.

What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?

4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine has a molecular weight of 550.00 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 91217937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).