6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane

C29H39ClF2N6O2 — CID 176717048

IUPAC6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane
SMILESCC.Cc1nc2c(N3CCN(C(c4ccc(Cl)cc4)C4CC(F)(F)C4)CC3C)nc(=O)[nH]c2n1CC1CCCO1
InChIInChI=1S/C27H33ClF2N6O2.C2H6/c1-16-14-34(23(19-12-27(29,30)13-19)18-5-7-20(28)8-6-18)9-10-35(16)24-22-25(33-26(37)32-24)36(17(2)31-22)15-21-4-3-11-38-21;1-2/h5-8,16,19,21,23H,3-4,9-15H2,1-2H3,(H,32,33,37);1-2H3
InChIKeyVSFQTUSGLKMHLC-UHFFFAOYSA-N
MW577.12 g/mol
LogP5.58
Rot. Bonds6

About 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane

6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane (PubChem CID 176717048) has the molecular formula C29H39ClF2N6O2 and a molecular weight of 577.12 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane
PubChem CID176717048
Molecular FormulaC29H39ClF2N6O2
Molecular Weight577.12 g/mol
Exact Mass576.28
IUPAC Name6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane
SMILESCC.Cc1nc2c(N3CCN(C(c4ccc(Cl)cc4)C4CC(F)(F)C4)CC3C)nc(=O)[nH]c2n1CC1CCCO1
InChIInChI=1S/C27H33ClF2N6O2.C2H6/c1-16-14-34(23(19-12-27(29,30)13-19)18-5-7-20(28)8-6-18)9-10-35(16)24-22-25(33-26(37)32-24)36(17(2)31-22)15-21-4-3-11-38-21;1-2/h5-8,16,19,21,23H,3-4,9-15H2,1-2H3,(H,32,33,37);1-2H3
InChIKeyVSFQTUSGLKMHLC-UHFFFAOYSA-N
XLogP5.58
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.12
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane with MolForge

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Related Compounds

4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433532
2-chloro-6-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purine
CID 170434387
2-chloro-6-[(2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 170433832
7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine
CID 176784498
2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
CID 176716994
4-[(2S,5R)-4-[(3-chloro-2,4-difluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433808
4-[(2S,5R)-4-[(R)-(3,3-difluorocyclobutyl)-(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433315
4-[(2S,5R)-4-[(3-bromo-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433012
4-[(2S,5R)-4-[[3-chloro-4-(trifluoromethyl)phenyl]-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433371
4-[(2S,5R)-4-[(4-bromo-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433224
4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433080
4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433910

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane?
The IUPAC name of 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) is 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane?
The canonical SMILES for 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane is CC.Cc1nc2c(N3CCN(C(c4ccc(Cl)cc4)C4CC(F)(F)C4)CC3C)nc(=O)[nH]c2n1CC1CCCO1.
What is the InChIKey of 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane?
The InChIKey is VSFQTUSGLKMHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF2N6O2.C2H6/c1-16-14-34(23(19-12-27(29,30)13-19)18-5-7-20(28)8-6-18)9-10-35(16)24-22-25(33-26(37)32-24)36(17(2)31-22)15-21-4-3-11-38-21;1-2/h5-8,16,19,21,23H,3-4,9-15H2,1-2H3,(H,32,33,37);1-2H3.
What are the key properties of 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane?
6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane has a molecular weight of 577.12 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane is sourced from PubChem (CID 176717048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).