6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane

C32H42F2N6O2 — CID 176717082

IUPAC6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane
SMILESC1CCOC1.CC.Cc1nc2c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3C)nc(=O)n(C)c2n1C
InChIInChI=1S/C26H28F2N6O.C4H8O.C2H6/c1-16-15-33(23(18-5-9-20(27)10-6-18)19-7-11-21(28)12-8-19)13-14-34(16)24-22-25(31(3)17(2)29-22)32(4)26(35)30-24;1-2-4-5-3-1;1-2/h5-12,16,23H,13-15H2,1-4H3;1-4H2;1-2H3
InChIKeyBBJIRFHECQVTRU-UHFFFAOYSA-N
MW580.72 g/mol
LogP5.38
Rot. Bonds4

About 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane

6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane (PubChem CID 176717082) has the molecular formula C32H42F2N6O2 and a molecular weight of 580.72 g/mol. Its IUPAC name is 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane.

Molecular Properties

Compound Name6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane
PubChem CID176717082
Molecular FormulaC32H42F2N6O2
Molecular Weight580.72 g/mol
Exact Mass580.33
IUPAC Name6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane
SMILESC1CCOC1.CC.Cc1nc2c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3C)nc(=O)n(C)c2n1C
InChIInChI=1S/C26H28F2N6O.C4H8O.C2H6/c1-16-15-33(23(18-5-9-20(27)10-6-18)19-7-11-21(28)12-8-19)13-14-34(16)24-22-25(31(3)17(2)29-22)32(4)26(35)30-24;1-2-4-5-3-1;1-2/h5-12,16,23H,13-15H2,1-4H3;1-4H2;1-2H3
InChIKeyBBJIRFHECQVTRU-UHFFFAOYSA-N
XLogP5.38
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane
CID 170615267
6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one
CID 176717053
6-[(2S,5R)-2,5-dimethyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3,8,9-trimethylpurin-2-one;oxolane
CID 176717077
7-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-5-chloro-2,3-dimethylimidazo[4,5-b]pyridine
CID 176717007
6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-9-methylpurine
CID 170450183
9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one
CID 176717066
ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645206
4-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-chloro-1-methylpyrazolo[5,4-d]pyrimidine
CID 170615235
7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane
CID 177061014
2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine
CID 177060998
8-[4-[bis(4-methylphenyl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156529623
8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 170044658

Frequently Asked Questions

What is the IUPAC name of 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane?
The IUPAC name of 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane (CID 176717082) is 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane.
What is the SMILES notation for 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane?
The canonical SMILES for 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane is C1CCOC1.CC.Cc1nc2c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3C)nc(=O)n(C)c2n1C.
What is the InChIKey of 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane?
The InChIKey is BBJIRFHECQVTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O.C4H8O.C2H6/c1-16-15-33(23(18-5-9-20(27)10-6-18)19-7-11-21(28)12-8-19)13-14-34(16)24-22-25(31(3)17(2)29-22)32(4)26(35)30-24;1-2-4-5-3-1;1-2/h5-12,16,23H,13-15H2,1-4H3;1-4H2;1-2H3.
What are the key properties of 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane?
6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane has a molecular weight of 580.72 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane is sourced from PubChem (CID 176717082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).