8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione

C31H38F2N6O2 — CID 13282389

IUPAC8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1nc(CCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)n2C
InChIInChI=1S/C31H38F2N6O2/c1-21(2)20-39-29-28(30(40)36(4)31(39)41)35(3)26(34-29)6-5-15-37-16-18-38(19-17-37)27(22-7-11-24(32)12-8-22)23-9-13-25(33)14-10-23/h7-14,21,27H,5-6,15-20H2,1-4H3
InChIKeyYAXYQDCTXGNBRG-UHFFFAOYSA-N
MW564.68 g/mol
LogP3.71
Rot. Bonds9

About 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione

8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 13282389) has the molecular formula C31H38F2N6O2 and a molecular weight of 564.68 g/mol. Its IUPAC name is 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID13282389
Molecular FormulaC31H38F2N6O2
Molecular Weight564.68 g/mol
Exact Mass564.30
IUPAC Name8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1nc(CCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)n2C
InChIInChI=1S/C31H38F2N6O2/c1-21(2)20-39-29-28(30(40)36(4)31(39)41)35(3)26(34-29)6-5-15-37-16-18-38(19-17-37)27(22-7-11-24(32)12-8-22)23-9-13-25(33)14-10-23/h7-14,21,27H,5-6,15-20H2,1-4H3
InChIKeyYAXYQDCTXGNBRG-UHFFFAOYSA-N
XLogP3.71
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione (CID 13282389) is 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c1nc(CCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)n2C.
What is the InChIKey of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is YAXYQDCTXGNBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O2/c1-21(2)20-39-29-28(30(40)36(4)31(39)41)35(3)26(34-29)6-5-15-37-16-18-38(19-17-37)27(22-7-11-24(32)12-8-22)23-9-13-25(33)14-10-23/h7-14,21,27H,5-6,15-20H2,1-4H3.
What are the key properties of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 564.68 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 13282389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).