1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one

C22H16ClF3N4OS — CID 11260092

IUPAC1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one
SMILESO=c1c2ncn(C3CC3)c2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClF3N4OS/c23-15-4-6-17(7-5-15)30-20(31)18-19(29(12-27-18)16-8-9-16)28-21(30)32-11-13-2-1-3-14(10-13)22(24,25)26/h1-7,10,12,16H,8-9,11H2
InChIKeyCPVMYPBSNDNVDH-UHFFFAOYSA-N
MW476.91 g/mol
LogP5.88
Rot. Bonds5

About 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one

1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one (PubChem CID 11260092) has the molecular formula C22H16ClF3N4OS and a molecular weight of 476.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one
PubChem CID11260092
Molecular FormulaC22H16ClF3N4OS
Molecular Weight476.91 g/mol
Exact Mass476.07
IUPAC Name1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one
SMILESO=c1c2ncn(C3CC3)c2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClF3N4OS/c23-15-4-6-17(7-5-15)30-20(31)18-19(29(12-27-18)16-8-9-16)28-21(30)32-11-13-2-1-3-14(10-13)22(24,25)26/h1-7,10,12,16H,8-9,11H2
InChIKeyCPVMYPBSNDNVDH-UHFFFAOYSA-N
XLogP5.88
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one
CID 69436921
1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 69440529
3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691
1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 11156771
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
CID 11329097
3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563151
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4165219
1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
CID 87892177
3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908753
3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 3604411
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 39076201

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one (CID 11260092) is 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one is O=c1c2ncn(C3CC3)c2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one?
The InChIKey is CPVMYPBSNDNVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4OS/c23-15-4-6-17(7-5-15)30-20(31)18-19(29(12-27-18)16-8-9-16)28-21(30)32-11-13-2-1-3-14(10-13)22(24,25)26/h1-7,10,12,16H,8-9,11H2.
What are the key properties of 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one?
1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one has a molecular weight of 476.91 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one is sourced from PubChem (CID 11260092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).