2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

C23H27Cl2IN6O — CID 172562520

About 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 172562520) has the molecular formula C23H27Cl2IN6O and a molecular weight of 601.32 g/mol. Its IUPAC name is 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• PubChem CID: 172562520
• Molecular Formula: C23H27Cl2IN6O
• Molecular Weight: 601.32 g/mol
• Exact Mass: 600.07
• IUPAC Name: 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• SMILES: C[C@H](c1ccc(Cl)cc1Cl)n1nc(I)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
• InChI: InChI=1S/C23H27Cl2IN6O/c1-14(18-5-4-17(24)9-19(18)25)32-23-21(22(26)29-32)27-10-20(28-23)31-12-16(13-31)15-3-2-6-30(11-15)7-8-33/h4-5,9-10,14-16,33H,2-3,6-8,11-13H2,1H3/t14-,15+/m1/s1
• InChIKey: MYDVZYHLXGOCLA-CABCVRRESA-N
• XLogP: 4.49
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.32
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 172562520) is 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is C[C@H](c1ccc(Cl)cc1Cl)n1nc(I)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21.

What is the InChIKey of 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The InChIKey is MYDVZYHLXGOCLA-CABCVRRESA-N. The full InChI is InChI=1S/C23H27Cl2IN6O/c1-14(18-5-4-17(24)9-19(18)25)32-23-21(22(26)29-32)27-10-20(28-23)31-12-16(13-31)15-3-2-6-30(11-15)7-8-33/h4-5,9-10,14-16,33H,2-3,6-8,11-13H2,1H3/t14-,15+/m1/s1.

What are the key properties of 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 601.32 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 172562520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).