1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol

C30H30Br2N6O4 — CID 139415905

About 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol

1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol (PubChem CID 139415905) has the molecular formula C30H30Br2N6O4 and a molecular weight of 698.42 g/mol. Its IUPAC name is 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
• PubChem CID: 139415905
• Molecular Formula: C30H30Br2N6O4
• Molecular Weight: 698.42 g/mol
• Exact Mass: 696.07
• IUPAC Name: 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Br)c2Br)cnc1CN1CC(O)C1
• InChI: InChI=1S/C30H30Br2N6O4/c1-41-29-25(15-37-11-17(39)12-37)33-9-23(35-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-34-26(30(36-24)42-2)16-38-13-18(40)14-38/h3-10,17-18,39-40H,11-16H2,1-2H3
• InChIKey: VGQZCUYIVKJZIH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 116.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.42
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?

The IUPAC name of 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol (CID 139415905) is 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol.

What is the SMILES notation for 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?

The canonical SMILES for 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Br)c2Br)cnc1CN1CC(O)C1.

What is the InChIKey of 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?

The InChIKey is VGQZCUYIVKJZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Br2N6O4/c1-41-29-25(15-37-11-17(39)12-37)33-9-23(35-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-34-26(30(36-24)42-2)16-38-13-18(40)14-38/h3-10,17-18,39-40H,11-16H2,1-2H3.

What are the key properties of 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?

1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol has a molecular weight of 698.42 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[2-bromo-3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 139415905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).