1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

C35H44N8O4 — CID 46866604

About 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 46866604) has the molecular formula C35H44N8O4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
• PubChem CID: 46866604
• Molecular Formula: C35H44N8O4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.35
• IUPAC Name: 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
• SMILES: CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
• InChI: InChI=1S/C35H44N8O4/c1-23(2)41-15-17-42(18-16-41)33(44)26-5-9-28(10-6-26)37-35(45)36-27-7-3-24(4-8-27)31-38-32(25-13-19-46-20-14-25)40-34(39-31)43-29-11-12-30(43)22-47-21-29/h3-10,23,25,29-30H,11-22H2,1-2H3,(H2,36,37,45)
• InChIKey: QUBPQLLMMSZSGD-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (CID 46866604) is 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

The InChIKey is QUBPQLLMMSZSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O4/c1-23(2)41-15-17-42(18-16-41)33(44)26-5-9-28(10-6-26)37-35(45)36-27-7-3-24(4-8-27)31-38-32(25-13-19-46-20-14-25)40-34(39-31)43-29-11-12-30(43)22-47-21-29/h3-10,23,25,29-30H,11-22H2,1-2H3,(H2,36,37,45).

What are the key properties of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 640.79 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 46866604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).