1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

C32H40N8O4 — CID 66585781

About 1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 66585781) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 66585781
• Molecular Formula: C32H40N8O4
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.32
• IUPAC Name: 1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: C[C@H]1CN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CCN1C
• InChI: InChI=1S/C32H40N8O4/c1-22-21-40(14-13-38(22)2)30(41)25-5-9-27(10-6-25)34-32(42)33-26-7-3-23(4-8-26)28-35-29(24-11-17-43-18-12-24)37-31(36-28)39-15-19-44-20-16-39/h3-10,22,24H,11-21H2,1-2H3,(H2,33,34,42)/t22-/m0/s1
• InChIKey: GDVZYHMMBMLMQL-QFIPXVFZSA-N
• XLogP: 3.69
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 66585781) is 1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is C[C@H]1CN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CCN1C.

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

The InChIKey is GDVZYHMMBMLMQL-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-22-21-40(14-13-38(22)2)30(41)25-5-9-27(10-6-25)34-32(42)33-26-7-3-23(4-8-26)28-35-29(24-11-17-43-18-12-24)37-31(36-28)39-15-19-44-20-16-39/h3-10,22,24H,11-21H2,1-2H3,(H2,33,34,42)/t22-/m0/s1.

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

1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 600.72 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 66585781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).