7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one

C21H17IN6OS — CID 167431856

About 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one

7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 167431856) has the molecular formula C21H17IN6OS and a molecular weight of 528.38 g/mol. Its IUPAC name is 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

• Compound Name: 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
• PubChem CID: 167431856
• Molecular Formula: C21H17IN6OS
• Molecular Weight: 528.38 g/mol
• Exact Mass: 528.02
• IUPAC Name: 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
• SMILES: Cc1csc2cc(C(C)n3nc(I)c4c(N)ncnc43)c(-c3ccccc3)c(=O)n12
• InChI: InChI=1S/C21H17IN6OS/c1-11-9-30-15-8-14(16(21(29)27(11)15)13-6-4-3-5-7-13)12(2)28-20-17(18(22)26-28)19(23)24-10-25-20/h3-10,12H,1-2H3,(H2,23,24,25)
• InChIKey: NSEPRMYSTXJING-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 91.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one?

The IUPAC name of 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 167431856) is 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one.

What is the SMILES notation for 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one?

The canonical SMILES for 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one is Cc1csc2cc(C(C)n3nc(I)c4c(N)ncnc43)c(-c3ccccc3)c(=O)n12.

What is the InChIKey of 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one?

The InChIKey is NSEPRMYSTXJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN6OS/c1-11-9-30-15-8-14(16(21(29)27(11)15)13-6-4-3-5-7-13)12(2)28-20-17(18(22)26-28)19(23)24-10-25-20/h3-10,12H,1-2H3,(H2,23,24,25).

What are the key properties of 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one?

7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 528.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 167431856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).