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

C27H32Cl2F2N6O2 — CID 45261953

IUPAC7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O
InChIInChI=1S/C27H30F2N6O2.2ClH/c1-31-25-24(26(36)32(2)27(31)37)35(18-30-25)13-3-12-33-14-16-34(17-15-33)23(19-4-8-21(28)9-5-19)20-6-10-22(29)11-7-20;;/h4-11,18,23H,3,12-17H2,1-2H3;2*1H
InChIKeyPNOSOZWRHNNHGW-UHFFFAOYSA-N
MW581.50 g/mol
LogP3.35
Rot. Bonds7

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

7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride (PubChem CID 45261953) has the molecular formula C27H32Cl2F2N6O2 and a molecular weight of 581.50 g/mol. Its IUPAC name is 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
PubChem CID45261953
Molecular FormulaC27H32Cl2F2N6O2
Molecular Weight581.50 g/mol
Exact Mass580.19
IUPAC Name7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O
InChIInChI=1S/C27H30F2N6O2.2ClH/c1-31-25-24(26(36)32(2)27(31)37)35(18-30-25)13-3-12-33-14-16-34(17-15-33)23(19-4-8-21(28)9-5-19)20-6-10-22(29)11-7-20;;/h4-11,18,23H,3,12-17H2,1-2H3;2*1H
InChIKeyPNOSOZWRHNNHGW-UHFFFAOYSA-N
XLogP3.35
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride?
The IUPAC name of 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride (CID 45261953) is 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride.
What is the SMILES notation for 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride?
The canonical SMILES for 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride is Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O.
What is the InChIKey of 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride?
The InChIKey is PNOSOZWRHNNHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2.2ClH/c1-31-25-24(26(36)32(2)27(31)37)35(18-30-25)13-3-12-33-14-16-34(17-15-33)23(19-4-8-21(28)9-5-19)20-6-10-22(29)11-7-20;;/h4-11,18,23H,3,12-17H2,1-2H3;2*1H.
What are the key properties of 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride?
7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride has a molecular weight of 581.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride is sourced from PubChem (CID 45261953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).