1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

C36H46N8O4 — CID 66585715

About 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 66585715) has the molecular formula C36H46N8O4 and a molecular weight of 654.82 g/mol. Its IUPAC name is 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 66585715
• Molecular Formula: C36H46N8O4
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.36
• IUPAC Name: 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C5CCC5)C(C)C4)cc3)cc2)nc(C2CCOCC2)n1
• InChI: InChI=1S/C36H46N8O4/c1-24-22-42(16-17-43(24)31-4-3-5-31)34(45)28-8-12-30(13-9-28)38-36(46)37-29-10-6-26(7-11-29)32-39-33(27-14-19-47-20-15-27)41-35(40-32)44-18-21-48-23-25(44)2/h6-13,24-25,27,31H,3-5,14-23H2,1-2H3,(H2,37,38,46)
• InChIKey: VDOBIECGYOEROK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 66585715) is 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C5CCC5)C(C)C4)cc3)cc2)nc(C2CCOCC2)n1.

What is the InChIKey of 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is VDOBIECGYOEROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N8O4/c1-24-22-42(16-17-43(24)31-4-3-5-31)34(45)28-8-12-30(13-9-28)38-36(46)37-29-10-6-26(7-11-29)32-39-33(27-14-19-47-20-15-27)41-35(40-32)44-18-21-48-23-25(44)2/h6-13,24-25,27,31H,3-5,14-23H2,1-2H3,(H2,37,38,46).

What are the key properties of 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 654.82 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-cyclobutyl-3-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 66585715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).