8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine

C26H29FN4O — CID 66900659

IUPAC8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine
SMILESCCCN1C=C2NC(c3cccc(OCC#Cc4cccc(F)c4)c3)N=C2N(CCC)C1
InChIInChI=1S/C26H29FN4O/c1-3-13-30-18-24-26(31(19-30)14-4-2)29-25(28-24)21-10-6-12-23(17-21)32-15-7-9-20-8-5-11-22(27)16-20/h5-6,8,10-12,16-18,25,28H,3-4,13-15,19H2,1-2H3
InChIKeyGVGSZDSRVJKDFI-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.49
Rot. Bonds7

About 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine

8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine (PubChem CID 66900659) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine.

Molecular Properties

Compound Name8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine
PubChem CID66900659
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine
SMILESCCCN1C=C2NC(c3cccc(OCC#Cc4cccc(F)c4)c3)N=C2N(CCC)C1
InChIInChI=1S/C26H29FN4O/c1-3-13-30-18-24-26(31(19-30)14-4-2)29-25(28-24)21-10-6-12-23(17-21)32-15-7-9-20-8-5-11-22(27)16-20/h5-6,8,10-12,16-18,25,28H,3-4,13-15,19H2,1-2H3
InChIKeyGVGSZDSRVJKDFI-UHFFFAOYSA-N
XLogP4.49
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine?
The IUPAC name of 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine (CID 66900659) is 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine.
What is the SMILES notation for 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine?
The canonical SMILES for 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine is CCCN1C=C2NC(c3cccc(OCC#Cc4cccc(F)c4)c3)N=C2N(CCC)C1.
What is the InChIKey of 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine?
The InChIKey is GVGSZDSRVJKDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-3-13-30-18-24-26(31(19-30)14-4-2)29-25(28-24)21-10-6-12-23(17-21)32-15-7-9-20-8-5-11-22(27)16-20/h5-6,8,10-12,16-18,25,28H,3-4,13-15,19H2,1-2H3.
What are the key properties of 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine?
8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine has a molecular weight of 432.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-(3-fluorophenyl)prop-2-ynoxy]phenyl]-1,3-dipropyl-7,8-dihydro-2H-purine is sourced from PubChem (CID 66900659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).