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

C29H41F3N6O2 — CID 176717077

IUPAC6-[(2S,5R)-2,5-dimethyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3,8,9-trimethylpurin-2-one;oxolane
SMILESC1CCOC1.Cc1nc2c(N3C[C@@H](C)N([C@H](c4ccc(C(F)(F)F)cc4)C(C)C)C[C@@H]3C)nc(=O)n(C)c2n1C
InChIInChI=1S/C25H33F3N6O.C4H8O/c1-14(2)21(18-8-10-19(11-9-18)25(26,27)28)33-12-16(4)34(13-15(33)3)22-20-23(31(6)17(5)29-20)32(7)24(35)30-22;1-2-4-5-3-1/h8-11,14-16,21H,12-13H2,1-7H3;1-4H2/t15-,16+,21+;/m1./s1
InChIKeyBTMFXZUMRNIGIG-ASVSHRMOSA-N
MW562.68 g/mol
LogP5.09
Rot. Bonds4

About 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

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 (PubChem CID 176717077) has the molecular formula C29H41F3N6O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(2S,5R)-2,5-dimethyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3,8,9-trimethylpurin-2-one;oxolane
PubChem CID176717077
Molecular FormulaC29H41F3N6O2
Molecular Weight562.68 g/mol
Exact Mass562.32
IUPAC Name6-[(2S,5R)-2,5-dimethyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3,8,9-trimethylpurin-2-one;oxolane
SMILESC1CCOC1.Cc1nc2c(N3C[C@@H](C)N([C@H](c4ccc(C(F)(F)F)cc4)C(C)C)C[C@@H]3C)nc(=O)n(C)c2n1C
InChIInChI=1S/C25H33F3N6O.C4H8O/c1-14(2)21(18-8-10-19(11-9-18)25(26,27)28)33-12-16(4)34(13-15(33)3)22-20-23(31(6)17(5)29-20)32(7)24(35)30-22;1-2-4-5-3-1/h8-11,14-16,21H,12-13H2,1-7H3;1-4H2/t15-,16+,21+;/m1./s1
InChIKeyBTMFXZUMRNIGIG-ASVSHRMOSA-N
XLogP5.09
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one
CID 176717053
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
2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615368
6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 156628109
4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433533
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-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170434951
6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 156628034
2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
CID 177060280
ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 156555546
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCOC1.Cc1nc2c(N3C[C@@H](C)N([C@H](c4ccc(C(F)(F)F)cc4)C(C)C)C[C@@H]3C)nc(=O)n(C)c2n1C.
What is the InChIKey of 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?
The InChIKey is BTMFXZUMRNIGIG-ASVSHRMOSA-N. The full InChI is InChI=1S/C25H33F3N6O.C4H8O/c1-14(2)21(18-8-10-19(11-9-18)25(26,27)28)33-12-16(4)34(13-15(33)3)22-20-23(31(6)17(5)29-20)32(7)24(35)30-22;1-2-4-5-3-1/h8-11,14-16,21H,12-13H2,1-7H3;1-4H2/t15-,16+,21+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 562.68 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176717077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).