8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione

C20H23N7O2 — CID 645860

IUPAC8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione
SMILESCC(c1ccccc1)n1c(NCCCn2ccnc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H23N7O2/c1-14(15-7-4-3-5-8-15)27-16-17(25(2)20(29)24-18(16)28)23-19(27)22-9-6-11-26-12-10-21-13-26/h3-5,7-8,10,12-14H,6,9,11H2,1-2H3,(H,22,23)(H,24,28,29)
InChIKeyNPHJBVJUEJJSBD-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.73
Rot. Bonds7

About 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione

8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione (PubChem CID 645860) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione
PubChem CID645860
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione
SMILESCC(c1ccccc1)n1c(NCCCn2ccnc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H23N7O2/c1-14(15-7-4-3-5-8-15)27-16-17(25(2)20(29)24-18(16)28)23-19(27)22-9-6-11-26-12-10-21-13-26/h3-5,7-8,10,12-14H,6,9,11H2,1-2H3,(H,22,23)(H,24,28,29)
InChIKeyNPHJBVJUEJJSBD-UHFFFAOYSA-N
XLogP1.73
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.73
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 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione (CID 645860) is 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione is CC(c1ccccc1)n1c(NCCCn2ccnc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione?
The InChIKey is NPHJBVJUEJJSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-14(15-7-4-3-5-8-15)27-16-17(25(2)20(29)24-18(16)28)23-19(27)22-9-6-11-26-12-10-21-13-26/h3-5,7-8,10,12-14H,6,9,11H2,1-2H3,(H,22,23)(H,24,28,29).
What are the key properties of 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione?
8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione has a molecular weight of 393.45 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 645860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).