1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one

C23H16ClF3N4O2S — CID 69436921

IUPAC1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one
SMILESO=C(CSc1nc2c(ncn2C2CC2)c(=O)n1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16ClF3N4O2S/c24-15-5-7-17(8-6-15)31-21(33)19-20(30(12-28-19)16-9-10-16)29-22(31)34-11-18(32)13-1-3-14(4-2-13)23(25,26)27/h1-8,12,16H,9-11H2
InChIKeyNZCNNIXPQQRWOK-UHFFFAOYSA-N
MW504.92 g/mol
LogP5.56
Rot. Bonds6

About 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one

1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one (PubChem CID 69436921) has the molecular formula C23H16ClF3N4O2S and a molecular weight of 504.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one
PubChem CID69436921
Molecular FormulaC23H16ClF3N4O2S
Molecular Weight504.92 g/mol
Exact Mass504.06
IUPAC Name1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one
SMILESO=C(CSc1nc2c(ncn2C2CC2)c(=O)n1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16ClF3N4O2S/c24-15-5-7-17(8-6-15)31-21(33)19-20(30(12-28-19)16-9-10-16)29-22(31)34-11-18(32)13-1-3-14(4-2-13)23(25,26)27/h1-8,12,16H,9-11H2
InChIKeyNZCNNIXPQQRWOK-UHFFFAOYSA-N
XLogP5.56
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.92
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one
CID 11260092
3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one
CID 11420144
1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 69440529
1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 11156771
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-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155501
3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052890
1-(4-chlorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]purin-6-one
CID 11328337
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5047995
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 173184639
3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 2375017
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one (CID 69436921) is 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one is O=C(CSc1nc2c(ncn2C2CC2)c(=O)n1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one?
The InChIKey is NZCNNIXPQQRWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2S/c24-15-5-7-17(8-6-15)31-21(33)19-20(30(12-28-19)16-9-10-16)29-22(31)34-11-18(32)13-1-3-14(4-2-13)23(25,26)27/h1-8,12,16H,9-11H2.
What are the key properties of 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one?
1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one has a molecular weight of 504.92 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one is sourced from PubChem (CID 69436921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).