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

C34H46N10O3 — CID 66585998

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

1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 66585998) has the molecular formula C34H46N10O3 and a molecular weight of 642.81 g/mol. Its IUPAC name is 1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
• PubChem CID: 66585998
• Molecular Formula: C34H46N10O3
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.38
• IUPAC Name: 1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
• SMILES: CCCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCCN(C)CC5)n4)cc3)cc2)CC1
• InChI: InChI=1S/C34H46N10O3/c1-3-13-41-17-20-42(21-18-41)31(45)27-7-11-29(12-8-27)36-34(46)35-28-9-5-26(6-10-28)30-37-32(43-15-4-14-40(2)16-19-43)39-33(38-30)44-22-24-47-25-23-44/h5-12H,3-4,13-25H2,1-2H3,(H2,35,36,46)
• InChIKey: RLYAZXQIMAYVMX-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 122.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea (CID 66585998) is 1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea is CCCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCCN(C)CC5)n4)cc3)cc2)CC1.

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

The InChIKey is RLYAZXQIMAYVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N10O3/c1-3-13-41-17-20-42(21-18-41)31(45)27-7-11-29(12-8-27)36-34(46)35-28-9-5-26(6-10-28)30-37-32(43-15-4-14-40(2)16-19-43)39-33(38-30)44-22-24-47-25-23-44/h5-12H,3-4,13-25H2,1-2H3,(H2,35,36,46).

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

1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 642.81 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 66585998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).