1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea

C33H44N10O3 — CID 66585991

About 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea

1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea (PubChem CID 66585991) has the molecular formula C33H44N10O3 and a molecular weight of 628.78 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
• PubChem CID: 66585991
• Molecular Formula: C33H44N10O3
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.36
• IUPAC Name: 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
• SMILES: CC(C)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)cc3)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C33H44N10O3/c1-24(2)40-14-3-15-42(19-18-40)31-37-29(38-32(39-31)43-20-22-46-23-21-43)25-4-8-27(9-5-25)35-33(45)36-28-10-6-26(7-11-28)30(44)41-16-12-34-13-17-41/h4-11,24,34H,3,12-23H2,1-2H3,(H2,35,36,45)
• InChIKey: GDWWRQYHEJCLRH-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 131.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea (CID 66585991) is 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea is CC(C)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)cc3)nc(N3CCOCC3)n2)CC1.

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

The InChIKey is GDWWRQYHEJCLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N10O3/c1-24(2)40-14-3-15-42(19-18-40)31-37-29(38-32(39-31)43-20-22-46-23-21-43)25-4-8-27(9-5-25)35-33(45)36-28-10-6-26(7-11-28)30(44)41-16-12-34-13-17-41/h4-11,24,34H,3,12-23H2,1-2H3,(H2,35,36,45).

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

1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea has a molecular weight of 628.78 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 66585991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).