(4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

C22H23IN6O — CID 122350540

About (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

(4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122350540) has the molecular formula C22H23IN6O and a molecular weight of 514.37 g/mol. Its IUPAC name is (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 122350540
• Molecular Formula: C22H23IN6O
• Molecular Weight: 514.37 g/mol
• Exact Mass: 514.10
• IUPAC Name: (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: Cc1ccnc(Nc2cc(N3CCN(C(=O)c4ccc(I)cc4)CC3)nc(C)n2)c1
• InChI: InChI=1S/C22H23IN6O/c1-15-7-8-24-19(13-15)27-20-14-21(26-16(2)25-20)28-9-11-29(12-10-28)22(30)17-3-5-18(23)6-4-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26,27)
• InChIKey: QYHXJGSGHVMCTB-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122350540) is (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccnc(Nc2cc(N3CCN(C(=O)c4ccc(I)cc4)CC3)nc(C)n2)c1.

What is the InChIKey of (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is QYHXJGSGHVMCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN6O/c1-15-7-8-24-19(13-15)27-20-14-21(26-16(2)25-20)28-9-11-29(12-10-28)22(30)17-3-5-18(23)6-4-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26,27).

What are the key properties of (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?

(4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 514.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122350540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).