[4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

C21H24IN7O2 — CID 170208583

About [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

[4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 170208583) has the molecular formula C21H24IN7O2 and a molecular weight of 533.37 g/mol. Its IUPAC name is [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 170208583
• Molecular Formula: C21H24IN7O2
• Molecular Weight: 533.37 g/mol
• Exact Mass: 533.10
• IUPAC Name: [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CCN(c2ncc(I)cn2)C(C)C1
• InChI: InChI=1S/C21H24IN7O2/c1-12-10-28(6-7-29(12)20-23-8-14(22)9-24-20)19(30)15-13(2)31-18-16(15)17(25-11-26-18)27-21(3)4-5-21/h8-9,11-12H,4-7,10H2,1-3H3,(H,25,26,27)
• InChIKey: UEPUAHLZPHQCIV-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 100.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.37
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (CID 170208583) is [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CCN(c2ncc(I)cn2)C(C)C1.

What is the InChIKey of [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is UEPUAHLZPHQCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN7O2/c1-12-10-28(6-7-29(12)20-23-8-14(22)9-24-20)19(30)15-13(2)31-18-16(15)17(25-11-26-18)27-21(3)4-5-21/h8-9,11-12H,4-7,10H2,1-3H3,(H,25,26,27).

What are the key properties of [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

[4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 533.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 170208583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).