2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

C28H24Cl2N8O2 — CID 23483200

About 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23483200) has the molecular formula C28H24Cl2N8O2 and a molecular weight of 575.46 g/mol. Its IUPAC name is 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 23483200
• Molecular Formula: C28H24Cl2N8O2
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.14
• IUPAC Name: 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C28H24Cl2N8O2/c1-18-14-21(22(16-31)19-5-7-20(29)8-6-19)23(30)15-24(18)35-27-26(38(39)40)28(34-17-33-27)37-12-10-36(11-13-37)25-4-2-3-9-32-25/h2-9,14-15,17,22H,10-13H2,1H3,(H,33,34,35)
• InChIKey: PIKFHSMRKJVBKI-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 124.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (CID 23483200) is 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-].

What is the InChIKey of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The InChIKey is PIKFHSMRKJVBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N8O2/c1-18-14-21(22(16-31)19-5-7-20(29)8-6-19)23(30)15-24(18)35-27-26(38(39)40)28(34-17-33-27)37-12-10-36(11-13-37)25-4-2-3-9-32-25/h2-9,14-15,17,22H,10-13H2,1H3,(H,33,34,35).

What are the key properties of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 575.46 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23483200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).