7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

C25H22Cl2F4N6O2 — CID 10054048

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C25H22Cl2F4N6O2/c1-33-21-20(22(38)34(2)24(33)39)37(13-15-17(26)4-3-5-19(15)28)23(32-21)36-10-8-35(9-11-36)14-6-7-18(27)16(12-14)25(29,30)31/h3-7,12H,8-11,13H2,1-2H3
InChIKeyFAYXIZKBKHJNFY-UHFFFAOYSA-N
MW585.39 g/mol
LogP4.27
Rot. Bonds4

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 10054048) has the molecular formula C25H22Cl2F4N6O2 and a molecular weight of 585.39 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID10054048
Molecular FormulaC25H22Cl2F4N6O2
Molecular Weight585.39 g/mol
Exact Mass584.11
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C25H22Cl2F4N6O2/c1-33-21-20(22(38)34(2)24(33)39)37(13-15-17(26)4-3-5-19(15)28)23(32-21)36-10-8-35(9-11-36)14-6-7-18(27)16(12-14)25(29,30)31/h3-7,12H,8-11,13H2,1-2H3
InChIKeyFAYXIZKBKHJNFY-UHFFFAOYSA-N
XLogP4.27
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 89203897
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 16618984
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
CID 71029713
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 40622651
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 3408644
7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione
CID 10003774
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 10054048) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is FAYXIZKBKHJNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F4N6O2/c1-33-21-20(22(38)34(2)24(33)39)37(13-15-17(26)4-3-5-19(15)28)23(32-21)36-10-8-35(9-11-36)14-6-7-18(27)16(12-14)25(29,30)31/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 585.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 10054048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).