2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

C32H37N5O4 — CID 159934983

About 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 159934983) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 159934983
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: N#Cc1cc(-c2ccnc(Cc3cccc(CC(=O)NCCCN4CCOCC4)c3)n2)ccc1OC1CCOCC1
• InChI: InChI=1S/C32H37N5O4/c33-23-27-22-26(5-6-30(27)41-28-8-15-39-16-9-28)29-7-11-34-31(36-29)20-24-3-1-4-25(19-24)21-32(38)35-10-2-12-37-13-17-40-18-14-37/h1,3-7,11,19,22,28H,2,8-10,12-18,20-21H2,(H,35,38)
• InChIKey: OACZHMOTZKSCAN-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 109.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 159934983) is 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide is N#Cc1cc(-c2ccnc(Cc3cccc(CC(=O)NCCCN4CCOCC4)c3)n2)ccc1OC1CCOCC1.

What is the InChIKey of 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is OACZHMOTZKSCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c33-23-27-22-26(5-6-30(27)41-28-8-15-39-16-9-28)29-7-11-34-31(36-29)20-24-3-1-4-25(19-24)21-32(38)35-10-2-12-37-13-17-40-18-14-37/h1,3-7,11,19,22,28H,2,8-10,12-18,20-21H2,(H,35,38).

What are the key properties of 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?

2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 555.68 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 159934983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).