N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

C24H21IN6O2 — CID 70880321

About N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 70880321) has the molecular formula C24H21IN6O2 and a molecular weight of 552.38 g/mol. Its IUPAC name is N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
• PubChem CID: 70880321
• Molecular Formula: C24H21IN6O2
• Molecular Weight: 552.38 g/mol
• Exact Mass: 552.08
• IUPAC Name: N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
• SMILES: Cc1cc(-c2ccc(Nc3ncc(I)c(Nc4ccccc4NC(=O)C4CC4)n3)cc2)no1
• InChI: InChI=1S/C24H21IN6O2/c1-14-12-21(31-33-14)15-8-10-17(11-9-15)27-24-26-13-18(25)22(30-24)28-19-4-2-3-5-20(19)29-23(32)16-6-7-16/h2-5,8-13,16H,6-7H2,1H3,(H,29,32)(H2,26,27,28,30)
• InChIKey: IVHKQLLWOBLRJJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 104.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (CID 70880321) is N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is Cc1cc(-c2ccc(Nc3ncc(I)c(Nc4ccccc4NC(=O)C4CC4)n3)cc2)no1.

What is the InChIKey of N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?

The InChIKey is IVHKQLLWOBLRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN6O2/c1-14-12-21(31-33-14)15-8-10-17(11-9-15)27-24-26-13-18(25)22(30-24)28-19-4-2-3-5-20(19)29-23(32)16-6-7-16/h2-5,8-13,16H,6-7H2,1H3,(H,29,32)(H2,26,27,28,30).

What are the key properties of N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?

N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 552.38 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 70880321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).