1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

C33H42N8O3 — CID 46884534

About 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 46884534) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 46884534
• Molecular Formula: C33H42N8O3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.34
• IUPAC Name: 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
• InChI: InChI=1S/C33H42N8O3/c1-2-39-15-17-40(18-16-39)27-9-7-26(8-10-27)35-33(42)34-25-5-3-23(4-6-25)30-36-31(24-13-19-43-20-14-24)38-32(37-30)41-28-11-12-29(41)22-44-21-28/h3-10,24,28-29H,2,11-22H2,1H3,(H2,34,35,42)
• InChIKey: DLKUYIIKKUMCAQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 107.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 46884534) is 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is DLKUYIIKKUMCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O3/c1-2-39-15-17-40(18-16-39)27-9-7-26(8-10-27)35-33(42)34-25-5-3-23(4-6-25)30-36-31(24-13-19-43-20-14-24)38-32(37-30)41-28-11-12-29(41)22-44-21-28/h3-10,24,28-29H,2,11-22H2,1H3,(H2,34,35,42).

What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 598.75 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 46884534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).