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

C81H87BrCl5IN28O5 — CID 158957081

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

2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one (PubChem CID 158957081) has the molecular formula C81H87BrCl5IN28O5 and a molecular weight of 1916.85 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one.

Molecular Properties

• Compound Name: 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
• PubChem CID: 158957081
• Molecular Formula: C81H87BrCl5IN28O5
• Molecular Weight: 1916.85 g/mol
• Exact Mass: 1912.41
• IUPAC Name: 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
• SMILES: COc1c(C)cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c1C.Cc1cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl.Cc1cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1I
• InChI: InChI=1S/C21H24ClN7O2.C20H21BrClN7O.C20H21Cl2N7O.C20H21ClIN7O/c1-13-11-24-15(14(2)17(13)31-3)12-29-19-16(18(22)25-20(23)26-19)28(21(29)30)10-6-9-27-7-4-5-8-27;2*1-12-10-24-14(13(2)15(12)21)11-29-18-16(17(22)25-19(23)26-18)28(20(29)30)9-5-8-27-6-3-4-7-27;1-12-10-24-14(13(2)15(12)22)11-29-18-16(17(21)25-19(23)26-18)28(20(29)30)9-5-8-27-6-3-4-7-27/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H2,23,25,26);3*3-4,6-7,10H,5,8-9,11H2,1-2H3,(H2,23,25,26)
• InChIKey: JMDHWVPWVUYABP-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 395.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.85
LogP ≤ 5	13.15
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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?

The IUPAC name of 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one (CID 158957081) is 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one.

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

The canonical SMILES for 2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one is COc1c(C)cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c1C.Cc1cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl.Cc1cnc(Cn2c(=O)n(CCCn3cccc3)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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?

The InChIKey is JMDHWVPWVUYABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2.C20H21BrClN7O.C20H21Cl2N7O.C20H21ClIN7O/c1-13-11-24-15(14(2)17(13)31-3)12-29-19-16(18(22)25-20(23)26-19)28(21(29)30)10-6-9-27-7-4-5-8-27;2*1-12-10-24-14(13(2)15(12)21)11-29-18-16(17(22)25-19(23)26-18)28(20(29)30)9-5-8-27-6-3-4-7-27;1-12-10-24-14(13(2)15(12)22)11-29-18-16(17(21)25-19(23)26-18)28(20(29)30)9-5-8-27-6-3-4-7-27/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H2,23,25,26);3*3-4,6-7,10H,5,8-9,11H2,1-2H3,(H2,23,25,26).

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

2-amino-9-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one has a molecular weight of 1916.85 g/mol, XLogP of 13.15, 25 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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one is sourced from PubChem (CID 158957081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).