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

C27H18Cl2N4S — CID 10601494

IUPAC1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione
SMILESS=c1n(-c2ccc(Cl)cc2)c2c(n1-c1ccc(Cl)cc1)N1C=CC=CC1=NC2c1ccccc1
InChIInChI=1S/C27H18Cl2N4S/c28-19-9-13-21(14-10-19)32-25-24(18-6-2-1-3-7-18)30-23-8-4-5-17-31(23)26(25)33(27(32)34)22-15-11-20(29)12-16-22/h1-17,24H
InChIKeyFWKZACJGPTXZFU-UHFFFAOYSA-N
MW501.44 g/mol
LogP7.70
Rot. Bonds3

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

1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione (PubChem CID 10601494) has the molecular formula C27H18Cl2N4S and a molecular weight of 501.44 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione
PubChem CID10601494
Molecular FormulaC27H18Cl2N4S
Molecular Weight501.44 g/mol
Exact Mass500.06
IUPAC Name1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione
SMILESS=c1n(-c2ccc(Cl)cc2)c2c(n1-c1ccc(Cl)cc1)N1C=CC=CC1=NC2c1ccccc1
InChIInChI=1S/C27H18Cl2N4S/c28-19-9-13-21(14-10-19)32-25-24(18-6-2-1-3-7-18)30-23-8-4-5-17-31(23)26(25)33(27(32)34)22-15-11-20(29)12-16-22/h1-17,24H
InChIKeyFWKZACJGPTXZFU-UHFFFAOYSA-N
XLogP7.70
TPSA25.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 57.70
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
3-(4-Chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione
CID 162669125
N-(4-chlorophenyl)-1-[3-(4-chlorophenyl)-4-methyl-2,5-diphenyl-2H-imidazol-1-yl]ethanimine
CID 171351716
6-(4-Chlorophenyl)-5-imino-5,6,7,8-tetrahydro-3,4-diphenylpyrimido[4,5-c]pyridazine-7-thion
CID 129708407
1,3-bis(4-chlorophenyl)-4-(4-fluorophenyl)-4H-pyrido[2,1-b]purine-2-thione
CID 10506120
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-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-phenyl-4H-pyrido[2,1-b]purine-2-thione?
The IUPAC name of 1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione (CID 10601494) is 1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione is S=c1n(-c2ccc(Cl)cc2)c2c(n1-c1ccc(Cl)cc1)N1C=CC=CC1=NC2c1ccccc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione?
The InChIKey is FWKZACJGPTXZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N4S/c28-19-9-13-21(14-10-19)32-25-24(18-6-2-1-3-7-18)30-23-8-4-5-17-31(23)26(25)33(27(32)34)22-15-11-20(29)12-16-22/h1-17,24H.
What are the key properties of 1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione?
1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione has a molecular weight of 501.44 g/mol, XLogP of 7.70, 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-phenyl-4H-pyrido[2,1-b]purine-2-thione is sourced from PubChem (CID 10601494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).