2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one

C77H79BrCl5IN28O5 — CID 158270685

About 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one

2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (PubChem CID 158270685) has the molecular formula C77H79BrCl5IN28O5 and a molecular weight of 1860.74 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.

Molecular Properties

• Compound Name: 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
• PubChem CID: 158270685
• Molecular Formula: C77H79BrCl5IN28O5
• Molecular Weight: 1860.74 g/mol
• Exact Mass: 1856.35
• IUPAC Name: 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
• SMILES: COc1c(C)cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C.Cc1cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl.Cc1cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1I
• InChI: InChI=1S/C20H22ClN7O2.C19H19BrClN7O.C19H19Cl2N7O.C19H19ClIN7O/c1-12-10-23-14(13(2)16(12)30-3)11-28-18-15(17(21)24-19(22)25-18)27(20(28)29)9-8-26-6-4-5-7-26;2*1-11-9-23-13(12(2)14(11)20)10-28-17-15(16(21)24-18(22)25-17)27(19(28)29)8-7-26-5-3-4-6-26;1-11-9-23-13(12(2)14(11)21)10-28-17-15(16(20)24-18(22)25-17)27(19(28)29)8-7-26-5-3-4-6-26/h4-7,10H,8-9,11H2,1-3H3,(H2,22,24,25);3*3-6,9H,7-8,10H2,1-2H3,(H2,22,24,25)
• InChIKey: GIZJQNXCVJMRCA-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 395.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.74
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?

The IUPAC name of 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (CID 158270685) is 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.

What is the SMILES notation for 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?

The canonical SMILES for 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is COc1c(C)cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C.Cc1cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl.Cc1cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1I.

What is the InChIKey of 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?

The InChIKey is GIZJQNXCVJMRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2.C19H19BrClN7O.C19H19Cl2N7O.C19H19ClIN7O/c1-12-10-23-14(13(2)16(12)30-3)11-28-18-15(17(21)24-19(22)25-18)27(20(28)29)9-8-26-6-4-5-7-26;2*1-11-9-23-13(12(2)14(11)20)10-28-17-15(16(21)24-18(22)25-17)27(19(28)29)8-7-26-5-3-4-6-26;1-11-9-23-13(12(2)14(11)21)10-28-17-15(16(20)24-18(22)25-17)27(19(28)29)8-7-26-5-3-4-6-26/h4-7,10H,8-9,11H2,1-3H3,(H2,22,24,25);3*3-6,9H,7-8,10H2,1-2H3,(H2,22,24,25).

What are the key properties of 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?

2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one has a molecular weight of 1860.74 g/mol, XLogP of 11.59, 21 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is sourced from PubChem (CID 158270685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).