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

C29H23FN4S — CID 10767026

IUPAC4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione
SMILESCc1ccc(-n2c3c(n(-c4ccc(C)cc4)c2=S)N2C=CC=CC2=NC3c2ccc(F)cc2)cc1
InChIInChI=1S/C29H23FN4S/c1-19-6-14-23(15-7-19)33-27-26(21-10-12-22(30)13-11-21)31-25-5-3-4-18-32(25)28(27)34(29(33)35)24-16-8-20(2)9-17-24/h3-18,26H,1-2H3
InChIKeyBVPHYKVHWNOFCI-UHFFFAOYSA-N
MW478.60 g/mol
LogP7.14
Rot. Bonds3

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

4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione (PubChem CID 10767026) has the molecular formula C29H23FN4S and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione
PubChem CID10767026
Molecular FormulaC29H23FN4S
Molecular Weight478.60 g/mol
Exact Mass478.16
IUPAC Name4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione
SMILESCc1ccc(-n2c3c(n(-c4ccc(C)cc4)c2=S)N2C=CC=CC2=NC3c2ccc(F)cc2)cc1
InChIInChI=1S/C29H23FN4S/c1-19-6-14-23(15-7-19)33-27-26(21-10-12-22(30)13-11-21)31-25-5-3-4-18-32(25)28(27)34(29(33)35)24-16-8-20(2)9-17-24/h3-18,26H,1-2H3
InChIKeyBVPHYKVHWNOFCI-UHFFFAOYSA-N
XLogP7.14
TPSA25.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 57.14
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 8145449
2-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 17514374
3-benzyl-N-(4-fluorophenyl)-1-phenylimidazo[1,2-c]quinazolin-5-imine
CID 101569730
N-[[4-(dimethylamino)phenyl]methyl]-2-(3-fluoro-5-methylphenyl)-2,3-dihydroimidazo[1,2-a]pyridin-3-amine
CID 70875051
3-(4-Fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine
CID 132198975
4-[7-(3-fluorophenyl)-1,3-dimethyl-2,8-dihydropurin-8-yl]-N,N-dimethylaniline
CID 142711132
4-[4-(dimethylamino)phenyl]-3-methyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
CID 12867035
3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
CID 12867037
4-[4-(dimethylamino)phenyl]-3-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
CID 134915083
4-[4-(dimethylamino)phenyl]-3-ethyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
CID 134915084
3-benzyl-4-[4-(dimethylamino)phenyl]-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
CID 134915161

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione?
The IUPAC name of 4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione (CID 10767026) is 4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione?
The canonical SMILES for 4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione is Cc1ccc(-n2c3c(n(-c4ccc(C)cc4)c2=S)N2C=CC=CC2=NC3c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione?
The InChIKey is BVPHYKVHWNOFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4S/c1-19-6-14-23(15-7-19)33-27-26(21-10-12-22(30)13-11-21)31-25-5-3-4-18-32(25)28(27)34(29(33)35)24-16-8-20(2)9-17-24/h3-18,26H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione?
4-(4-fluorophenyl)-1,3-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione has a molecular weight of 478.60 g/mol, XLogP of 7.14, 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-bis(4-methylphenyl)-4H-pyrido[2,1-b]purine-2-thione is sourced from PubChem (CID 10767026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).