1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol

C34H30Cl2N6O4 — CID 139429506

About 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol

1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol (PubChem CID 139429506) has the molecular formula C34H30Cl2N6O4 and a molecular weight of 657.56 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol.

Molecular Properties

• Compound Name: 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol
• PubChem CID: 139429506
• Molecular Formula: C34H30Cl2N6O4
• Molecular Weight: 657.56 g/mol
• Exact Mass: 656.17
• IUPAC Name: 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol
• SMILES: C#CC1(O)CN(Cc2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CC(O)(C#C)C6)c(OC)n5)c4Cl)c3Cl)nc2OC)C1
• InChI: InChI=1S/C34H30Cl2N6O4/c1-5-33(43)17-41(18-33)15-27-31(45-3)39-25(13-37-27)23-11-7-9-21(29(23)35)22-10-8-12-24(30(22)36)26-14-38-28(32(40-26)46-4)16-42-19-34(44,6-2)20-42/h1-2,7-14,43-44H,15-20H2,3-4H3
• InChIKey: LYNUQTFNMYIBQH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 116.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol (CID 139429506) is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol.

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

The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol is C#CC1(O)CN(Cc2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CC(O)(C#C)C6)c(OC)n5)c4Cl)c3Cl)nc2OC)C1.

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

The InChIKey is LYNUQTFNMYIBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N6O4/c1-5-33(43)17-41(18-33)15-27-31(45-3)39-25(13-37-27)23-11-7-9-21(29(23)35)22-10-8-12-24(30(22)36)26-14-38-28(32(40-26)46-4)16-42-19-34(44,6-2)20-42/h1-2,7-14,43-44H,15-20H2,3-4H3.

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

1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol has a molecular weight of 657.56 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol is sourced from PubChem (CID 139429506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).