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

C27H17Cl2FN4S — CID 10506120

IUPAC1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione
SMILESFc1ccc(C2N=C3C=CC=CN3c3c2n(-c2ccc(Cl)cc2)c(=S)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H17Cl2FN4S/c28-18-6-12-21(13-7-18)33-25-24(17-4-10-20(30)11-5-17)31-23-3-1-2-16-32(23)26(25)34(27(33)35)22-14-8-19(29)9-15-22/h1-16,24H
InChIKeyYOCUYAQJHVXKDB-UHFFFAOYSA-N
MW519.43 g/mol
LogP7.83
Rot. Bonds3

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

1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione (PubChem CID 10506120) has the molecular formula C27H17Cl2FN4S and a molecular weight of 519.43 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione
PubChem CID10506120
Molecular FormulaC27H17Cl2FN4S
Molecular Weight519.43 g/mol
Exact Mass518.05
IUPAC Name1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione
SMILESFc1ccc(C2N=C3C=CC=CN3c3c2n(-c2ccc(Cl)cc2)c(=S)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H17Cl2FN4S/c28-18-6-12-21(13-7-18)33-25-24(17-4-10-20(30)11-5-17)31-23-3-1-2-16-32(23)26(25)34(27(33)35)22-14-8-19(29)9-15-22/h1-16,24H
InChIKeyYOCUYAQJHVXKDB-UHFFFAOYSA-N
XLogP7.83
TPSA25.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 57.83
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-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 46837323
1-[(4-Chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine
CID 141222042
N-[[1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-4-fluoro-N-methylaniline
CID 143106762
4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione
CID 10767026
4-(4-fluorophenyl)-1,3-diphenyl-4H-pyrido[2,1-b]purine-2-thione
CID 10837269
3-(4-Chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione
CID 11328258
3-(4-Chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione
CID 11339407
3-benzyl-N,1-bis(4-chlorophenyl)imidazo[1,2-c]quinazolin-5-imine
CID 101569720
3-benzyl-1-(4-chlorophenyl)-N-(4-methylphenyl)imidazo[1,2-c]quinazolin-5-imine
CID 101569721
3-benzyl-N-(4-chlorophenyl)-1-phenylimidazo[1,2-c]quinazolin-5-imine
CID 101569722
3-benzyl-1-(4-chlorophenyl)-N-(3-methylphenyl)imidazo[1,2-c]quinazolin-5-imine
CID 101569727
3-benzyl-1-(4-chlorophenyl)-N-phenylimidazo[1,2-c]quinazolin-5-imine
CID 101569728

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione?
The IUPAC name of 1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione (CID 10506120) is 1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione is Fc1ccc(C2N=C3C=CC=CN3c3c2n(-c2ccc(Cl)cc2)c(=S)n3-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione?
The InChIKey is YOCUYAQJHVXKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2FN4S/c28-18-6-12-21(13-7-18)33-25-24(17-4-10-20(30)11-5-17)31-23-3-1-2-16-32(23)26(25)34(27(33)35)22-14-8-19(29)9-15-22/h1-16,24H.
What are the key properties of 1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione?
1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione has a molecular weight of 519.43 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione is sourced from PubChem (CID 10506120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).