4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione

C27H19FN4S — CID 10837269

IUPAC4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione
SMILESFc1ccc(C2N=C3C=CC=CN3c3c2n(-c2ccccc2)c(=S)n3-c2ccccc2)cc1
InChIInChI=1S/C27H19FN4S/c28-20-16-14-19(15-17-20)24-25-26(30-18-8-7-13-23(30)29-24)32(22-11-5-2-6-12-22)27(33)31(25)21-9-3-1-4-10-21/h1-18,24H
InChIKeyWJZPOPOZMDMLJZ-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.53
Rot. Bonds3

About 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione

4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione (PubChem CID 10837269) has the molecular formula C27H19FN4S and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione
PubChem CID10837269
Molecular FormulaC27H19FN4S
Molecular Weight450.54 g/mol
Exact Mass450.13
IUPAC Name4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione
SMILESFc1ccc(C2N=C3C=CC=CN3c3c2n(-c2ccccc2)c(=S)n3-c2ccccc2)cc1
InChIInChI=1S/C27H19FN4S/c28-20-16-14-19(15-17-20)24-25-26(30-18-8-7-13-23(30)29-24)32(22-11-5-2-6-12-22)27(33)31(25)21-9-3-1-4-10-21/h1-18,24H
InChIKeyWJZPOPOZMDMLJZ-UHFFFAOYSA-N
XLogP6.53
TPSA25.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 46837322
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CID 432941
2-(4-Fluorophenyl)-1,2-dihydroimidazo[1,2-a]quinoline bromide
CID 45108802
5-(4-Fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422
3-benzyl-N-(4-fluorophenyl)-1-phenylimidazo[1,2-c]quinazolin-5-imine
CID 101569730
N-benzyl-N-[(1-benzyl-4,5-dihydroimidazol-2-yl)methyl]-4-fluoroaniline
CID 57283472
3-(4-Fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine
CID 132198975
8-Benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2-thione
CID 136021214
4-[7-(3-fluorophenyl)-1,3-dimethyl-2,8-dihydropurin-8-yl]-N,N-dimethylaniline
CID 142711132
N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine
CID 163460132
2-(4-Fluorophenyl)-1,2-dihydroimidazo[1,2-a]quinoline;hydrobromide
CID 2797094
3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
CID 12867037

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione?
The IUPAC name of 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione (CID 10837269) is 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione?
The canonical SMILES for 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione is Fc1ccc(C2N=C3C=CC=CN3c3c2n(-c2ccccc2)c(=S)n3-c2ccccc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione?
The InChIKey is WJZPOPOZMDMLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4S/c28-20-16-14-19(15-17-20)24-25-26(30-18-8-7-13-23(30)29-24)32(22-11-5-2-6-12-22)27(33)31(25)21-9-3-1-4-10-21/h1-18,24H.
What are the key properties of 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione?
4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione has a molecular weight of 450.54 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione is sourced from PubChem (CID 10837269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).