6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane

C31H39Cl3N6O — CID 170615267

IUPAC6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane
SMILESC1CCOC1.CC.Cc1nc2c(N3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3C)nc(Cl)nc2n1C
InChIInChI=1S/C25H25Cl3N6.C4H8O.C2H6/c1-15-14-33(22(17-4-8-19(26)9-5-17)18-6-10-20(27)11-7-18)12-13-34(15)24-21-23(30-25(28)31-24)32(3)16(2)29-21;1-2-4-5-3-1;1-2/h4-11,15,22H,12-14H2,1-3H3;1-4H2;1-2H3
InChIKeyDCYJGGOKMOEYPO-UHFFFAOYSA-N
MW618.05 g/mol
LogP7.76
Rot. Bonds4

About 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane

6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane (PubChem CID 170615267) has the molecular formula C31H39Cl3N6O and a molecular weight of 618.05 g/mol. Its IUPAC name is 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane.

Molecular Properties

Compound Name6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane
PubChem CID170615267
Molecular FormulaC31H39Cl3N6O
Molecular Weight618.05 g/mol
Exact Mass616.23
IUPAC Name6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane
SMILESC1CCOC1.CC.Cc1nc2c(N3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3C)nc(Cl)nc2n1C
InChIInChI=1S/C25H25Cl3N6.C4H8O.C2H6/c1-15-14-33(22(17-4-8-19(26)9-5-17)18-6-10-20(27)11-7-18)12-13-34(15)24-21-23(30-25(28)31-24)32(3)16(2)29-21;1-2-4-5-3-1;1-2/h4-11,15,22H,12-14H2,1-3H3;1-4H2;1-2H3
InChIKeyDCYJGGOKMOEYPO-UHFFFAOYSA-N
XLogP7.76
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.05
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane
CID 176717082
2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
CID 177060280
6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-9-methylpurine
CID 170450183
7-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-5-chloro-2,3-dimethylimidazo[4,5-b]pyridine
CID 176717007
2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615361
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
4-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-chloro-1-methylpyrazolo[5,4-d]pyrimidine
CID 170615235
2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615368
2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
CID 176716994
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
6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane
CID 176717048
8-[4-[bis(4-methylphenyl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156529623

Frequently Asked Questions

What is the IUPAC name of 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane?
The IUPAC name of 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane (CID 170615267) is 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane.
What is the SMILES notation for 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane?
The canonical SMILES for 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane is C1CCOC1.CC.Cc1nc2c(N3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3C)nc(Cl)nc2n1C.
What is the InChIKey of 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane?
The InChIKey is DCYJGGOKMOEYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N6.C4H8O.C2H6/c1-15-14-33(22(17-4-8-19(26)9-5-17)18-6-10-20(27)11-7-18)12-13-34(15)24-21-23(30-25(28)31-24)32(3)16(2)29-21;1-2-4-5-3-1;1-2/h4-11,15,22H,12-14H2,1-3H3;1-4H2;1-2H3.
What are the key properties of 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane?
6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane has a molecular weight of 618.05 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane is sourced from PubChem (CID 170615267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).