7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

C19H20FN7O2 — CID 665810

IUPAC7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1ccc(F)cc1
InChIInChI=1S/C19H20FN7O2/c1-25-16-15(17(28)24-19(25)29)27(11-13-3-5-14(20)6-4-13)18(23-16)22-7-2-9-26-10-8-21-12-26/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,22,23)(H,24,28,29)
InChIKeyRSBYPXDNOWULPX-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.31
Rot. Bonds7

About 7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (PubChem CID 665810) has the molecular formula C19H20FN7O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
PubChem CID665810
Molecular FormulaC19H20FN7O2
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1ccc(F)cc1
InChIInChI=1S/C19H20FN7O2/c1-25-16-15(17(28)24-19(25)29)27(11-13-3-5-14(20)6-4-13)18(23-16)22-7-2-9-26-10-8-21-12-26/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,22,23)(H,24,28,29)
InChIKeyRSBYPXDNOWULPX-UHFFFAOYSA-N
XLogP1.31
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.31
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-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (CID 665810) is 7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The InChIKey is RSBYPXDNOWULPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O2/c1-25-16-15(17(28)24-19(25)29)27(11-13-3-5-14(20)6-4-13)18(23-16)22-7-2-9-26-10-8-21-12-26/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,22,23)(H,24,28,29).
What are the key properties of 7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione has a molecular weight of 397.41 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 665810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).