7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

C19H20BrN7O2 — CID 663582

IUPAC7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1cccc(Br)c1
InChIInChI=1S/C19H20BrN7O2/c1-25-16-15(17(28)24-19(25)29)27(11-13-4-2-5-14(20)10-13)18(23-16)22-6-3-8-26-9-7-21-12-26/h2,4-5,7,9-10,12H,3,6,8,11H2,1H3,(H,22,23)(H,24,28,29)
InChIKeyYYVSVNOLFFJYOH-UHFFFAOYSA-N
MW458.32 g/mol
LogP1.93
Rot. Bonds7

About 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (PubChem CID 663582) has the molecular formula C19H20BrN7O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
PubChem CID663582
Molecular FormulaC19H20BrN7O2
Molecular Weight458.32 g/mol
Exact Mass457.09
IUPAC Name7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1cccc(Br)c1
InChIInChI=1S/C19H20BrN7O2/c1-25-16-15(17(28)24-19(25)29)27(11-13-4-2-5-14(20)10-13)18(23-16)22-6-3-8-26-9-7-21-12-26/h2,4-5,7,9-10,12H,3,6,8,11H2,1H3,(H,22,23)(H,24,28,29)
InChIKeyYYVSVNOLFFJYOH-UHFFFAOYSA-N
XLogP1.93
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (CID 663582) is 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The InChIKey is YYVSVNOLFFJYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN7O2/c1-25-16-15(17(28)24-19(25)29)27(11-13-4-2-5-14(20)10-13)18(23-16)22-6-3-8-26-9-7-21-12-26/h2,4-5,7,9-10,12H,3,6,8,11H2,1H3,(H,22,23)(H,24,28,29).
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione has a molecular weight of 458.32 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 663582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).