4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine

C28H33ClFN7O2 — CID 66839117

About 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine

4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (PubChem CID 66839117) has the molecular formula C28H33ClFN7O2 and a molecular weight of 554.07 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
• PubChem CID: 66839117
• Molecular Formula: C28H33ClFN7O2
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.24
• IUPAC Name: 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
• SMILES: CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCC(c4ncc([N+](=O)[O-])cc4C)CC3)n2)CC1
• InChI: InChI=1S/C28H33ClFN7O2/c1-3-8-34-11-13-36(14-12-34)28-32-25(21-4-5-24(30)23(29)16-21)17-26(33-28)35-9-6-20(7-10-35)27-19(2)15-22(18-31-27)37(38)39/h4-5,15-18,20H,3,6-14H2,1-2H3
• InChIKey: YPKGBPZZGYKJSO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 91.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?

The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (CID 66839117) is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine.

What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?

The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine is CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCC(c4ncc([N+](=O)[O-])cc4C)CC3)n2)CC1.

What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?

The InChIKey is YPKGBPZZGYKJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O2/c1-3-8-34-11-13-36(14-12-34)28-32-25(21-4-5-24(30)23(29)16-21)17-26(33-28)35-9-6-20(7-10-35)27-19(2)15-22(18-31-27)37(38)39/h4-5,15-18,20H,3,6-14H2,1-2H3.

What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?

4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine has a molecular weight of 554.07 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 66839117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).