1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea

C31H38N8O4 — CID 66586072

About 1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea

1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 66586072) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
• PubChem CID: 66586072
• Molecular Formula: C31H38N8O4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.30
• IUPAC Name: 1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
• SMILES: C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCCC4)cc3)cc2)nc(N2CCOC[C@@H]2C)n1
• InChI: InChI=1S/C31H38N8O4/c1-21-19-42-17-15-38(21)29-34-27(35-30(36-29)39-16-18-43-20-22(39)2)23-5-9-25(10-6-23)32-31(41)33-26-11-7-24(8-12-26)28(40)37-13-3-4-14-37/h5-12,21-22H,3-4,13-20H2,1-2H3,(H2,32,33,41)/t21-,22-/m0/s1
• InChIKey: SOKZQKOCUXBGTR-VXKWHMMOSA-N
• XLogP: 3.87
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea (CID 66586072) is 1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCCC4)cc3)cc2)nc(N2CCOC[C@@H]2C)n1.

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

The InChIKey is SOKZQKOCUXBGTR-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H38N8O4/c1-21-19-42-17-15-38(21)29-34-27(35-30(36-29)39-16-18-43-20-22(39)2)23-5-9-25(10-6-23)32-31(41)33-26-11-7-24(8-12-26)28(40)37-13-3-4-14-37/h5-12,21-22H,3-4,13-20H2,1-2H3,(H2,32,33,41)/t21-,22-/m0/s1.

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

1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 586.70 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4,6-bis[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 66586072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).