1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione

C27H30F2N6O3 — CID 70058100

IUPAC1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(O)CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)c(=O)n2C
InChIInChI=1S/C27H30F2N6O3/c1-31-17-30-25-24(31)26(37)35(27(38)32(25)2)16-22(36)15-33-11-13-34(14-12-33)23(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h3-10,17,22-23,36H,11-16H2,1-2H3
InChIKeyPWGUYVBPSGFXLN-UHFFFAOYSA-N
MW524.57 g/mol
LogP1.48
Rot. Bonds7

About 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione

1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 70058100) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
PubChem CID70058100
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(O)CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)c(=O)n2C
InChIInChI=1S/C27H30F2N6O3/c1-31-17-30-25-24(31)26(37)35(27(38)32(25)2)16-22(36)15-33-11-13-34(14-12-33)23(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h3-10,17,22-23,36H,11-16H2,1-2H3
InChIKeyPWGUYVBPSGFXLN-UHFFFAOYSA-N
XLogP1.48
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 13108891
1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 21272151
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 25352496
1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 21272206
8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 13282389
1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 21272152
1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 30705059
7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3070237
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methoxypropan-2-ol
CID 58891222
acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury
CID 16683626
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione (CID 70058100) is 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC(O)CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)c(=O)n2C.
What is the InChIKey of 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is PWGUYVBPSGFXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-31-17-30-25-24(31)26(37)35(27(38)32(25)2)16-22(36)15-33-11-13-34(14-12-33)23(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h3-10,17,22-23,36H,11-16H2,1-2H3.
What are the key properties of 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 524.57 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 70058100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).