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

C30H38N8O3 — CID 44547081

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

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 44547081) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 44547081
• Molecular Formula: C30H38N8O3
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.31
• IUPAC Name: 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2CC3CCC(C2)O3)n1
• InChI: InChI=1S/C30H38N8O3/c1-20(2)40-30-34-27(33-28(35-30)38-18-25-12-13-26(19-38)41-25)21-4-6-22(7-5-21)31-29(39)32-23-8-10-24(11-9-23)37-16-14-36(3)15-17-37/h4-11,20,25-26H,12-19H2,1-3H3,(H2,31,32,39)
• InChIKey: GQKIKJAOMXLDKR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 107.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	4.09
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-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea (CID 44547081) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea is CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2CC3CCC(C2)O3)n1.

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

The InChIKey is GQKIKJAOMXLDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-20(2)40-30-34-27(33-28(35-30)38-18-25-12-13-26(19-38)41-25)21-4-6-22(7-5-21)31-29(39)32-23-8-10-24(11-9-23)37-16-14-36(3)15-17-37/h4-11,20,25-26H,12-19H2,1-3H3,(H2,31,32,39).

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

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 558.69 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 44547081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).