6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one

C25H29F5N6O — CID 176717053

IUPAC6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one
SMILESCc1nc2c(N3CCN(C(c4ccc(C(F)(F)F)cc4)C4CC(F)(F)C4)CC3C)nc(=O)n(C)c2n1C
InChIInChI=1S/C25H29F5N6O/c1-14-13-35(9-10-36(14)21-19-22(33(3)15(2)31-19)34(4)23(37)32-21)20(17-11-24(26,27)12-17)16-5-7-18(8-6-16)25(28,29)30/h5-8,14,17,20H,9-13H2,1-4H3
InChIKeyKXGMYABSYYDYCW-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.29
Rot. Bonds4

About 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one

6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one (PubChem CID 176717053) has the molecular formula C25H29F5N6O and a molecular weight of 524.54 g/mol. Its IUPAC name is 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one.

Molecular Properties

Compound Name6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one
PubChem CID176717053
Molecular FormulaC25H29F5N6O
Molecular Weight524.54 g/mol
Exact Mass524.23
IUPAC Name6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one
SMILESCc1nc2c(N3CCN(C(c4ccc(C(F)(F)F)cc4)C4CC(F)(F)C4)CC3C)nc(=O)n(C)c2n1C
InChIInChI=1S/C25H29F5N6O/c1-14-13-35(9-10-36(14)21-19-22(33(3)15(2)31-19)34(4)23(37)32-21)20(17-11-24(26,27)12-17)16-5-7-18(8-6-16)25(28,29)30/h5-8,14,17,20H,9-13H2,1-4H3
InChIKeyKXGMYABSYYDYCW-UHFFFAOYSA-N
XLogP4.29
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615361
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
6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane
CID 176717082
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
2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
CID 177060280
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
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-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-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
CID 176716994
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
tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane
CID 176717124
[6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine
CID 170615287

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one?
The IUPAC name of 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one (CID 176717053) is 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one.
What is the SMILES notation for 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one?
The canonical SMILES for 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one is Cc1nc2c(N3CCN(C(c4ccc(C(F)(F)F)cc4)C4CC(F)(F)C4)CC3C)nc(=O)n(C)c2n1C.
What is the InChIKey of 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one?
The InChIKey is KXGMYABSYYDYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N6O/c1-14-13-35(9-10-36(14)21-19-22(33(3)15(2)31-19)34(4)23(37)32-21)20(17-11-24(26,27)12-17)16-5-7-18(8-6-16)25(28,29)30/h5-8,14,17,20H,9-13H2,1-4H3.
What are the key properties of 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one?
6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one has a molecular weight of 524.54 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one is sourced from PubChem (CID 176717053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).