2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide

C26H32IN7O4 — CID 165113573

About 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide

2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide (PubChem CID 165113573) has the molecular formula C26H32IN7O4 and a molecular weight of 633.49 g/mol. Its IUPAC name is 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide
• PubChem CID: 165113573
• Molecular Formula: C26H32IN7O4
• Molecular Weight: 633.49 g/mol
• Exact Mass: 633.16
• IUPAC Name: 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)COc1cnc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncc(I)cc34)CC2)nc1
• InChI: InChI=1S/C26H32IN7O4/c1-33(2)24(35)16-37-20-14-29-26(30-15-20)31-18-3-5-19(6-4-18)38-25-21-11-17(27)13-28-22(21)12-23(32-25)34-7-9-36-10-8-34/h11-15,18-19H,3-10,16H2,1-2H3,(H,29,30,31)
• InChIKey: KUIFDUHTFIPTQK-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 114.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.49
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide?

The IUPAC name of 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide (CID 165113573) is 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide.

What is the SMILES notation for 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide?

The canonical SMILES for 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide is CN(C)C(=O)COc1cnc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncc(I)cc34)CC2)nc1.

What is the InChIKey of 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide?

The InChIKey is KUIFDUHTFIPTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32IN7O4/c1-33(2)24(35)16-37-20-14-29-26(30-15-20)31-18-3-5-19(6-4-18)38-25-21-11-17(27)13-28-22(21)12-23(32-25)34-7-9-36-10-8-34/h11-15,18-19H,3-10,16H2,1-2H3,(H,29,30,31).

What are the key properties of 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide?

2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide has a molecular weight of 633.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide is sourced from PubChem (CID 165113573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).