5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

C21H16ClIN4O2 — CID 134139543

About 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 134139543) has the molecular formula C21H16ClIN4O2 and a molecular weight of 518.74 g/mol. Its IUPAC name is 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 134139543
• Molecular Formula: C21H16ClIN4O2
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.00
• IUPAC Name: 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Nc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3cc4c(cc3I)OCO4)c2n1
• InChI: InChI=1S/C21H16ClIN4O2/c22-19-18-14(6-12-4-2-1-3-5-12)10-27(20(18)26-21(24)25-19)9-13-7-16-17(8-15(13)23)29-11-28-16/h1-5,7-8,10H,6,9,11H2,(H2,24,25,26)
• InChIKey: RZDOBGUSJPRWTM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 134139543) is 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is Nc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3cc4c(cc3I)OCO4)c2n1.

What is the InChIKey of 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is RZDOBGUSJPRWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClIN4O2/c22-19-18-14(6-12-4-2-1-3-5-12)10-27(20(18)26-21(24)25-19)9-13-7-16-17(8-15(13)23)29-11-28-16/h1-5,7-8,10H,6,9,11H2,(H2,24,25,26).

What are the key properties of 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 518.74 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-4-chloro-7-[(6-iodo-1,3-benzodioxol-5-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 134139543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).