6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine

C20H23F3N8O — CID 163344811

IUPAC6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
SMILESCc1nc(N2CCN(c3ncnc4c3ncn4CC3CCCO3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H23F3N8O/c1-13-27-15(20(21,22)23)9-16(28-13)29-4-6-30(7-5-29)18-17-19(25-11-24-18)31(12-26-17)10-14-3-2-8-32-14/h9,11-12,14H,2-8,10H2,1H3
InChIKeyASXVYUQVQYLCKR-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.45
Rot. Bonds4

About 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine

6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine (PubChem CID 163344811) has the molecular formula C20H23F3N8O and a molecular weight of 448.45 g/mol. Its IUPAC name is 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine.

Molecular Properties

Compound Name6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
PubChem CID163344811
Molecular FormulaC20H23F3N8O
Molecular Weight448.45 g/mol
Exact Mass448.19
IUPAC Name6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
SMILESCc1nc(N2CCN(c3ncnc4c3ncn4CC3CCCO3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H23F3N8O/c1-13-27-15(20(21,22)23)9-16(28-13)29-4-6-30(7-5-29)18-17-19(25-11-24-18)31(12-26-17)10-14-3-2-8-32-14/h9,11-12,14H,2-8,10H2,1H3
InChIKeyASXVYUQVQYLCKR-UHFFFAOYSA-N
XLogP2.45
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine with MolForge

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Related Compounds

9-(oxolan-2-ylmethyl)-6-piperazin-1-ylpurine
CID 155941202
6-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
CID 155799077
4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 171334767
6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
CID 163345104
4-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 154883702
9-methyl-6-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]purine
CID 171999134
9-(cyclopropylmethyl)-6-piperidin-1-ylpurine
CID 10634902
4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine
CID 155976417
N-[2-(4-fluorophenyl)ethyl]-9-(oxolan-2-ylmethyl)purin-6-amine
CID 163354368
N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799237
N-(4-chlorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799203
N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799333

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine?
The IUPAC name of 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine (CID 163344811) is 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine.
What is the SMILES notation for 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine?
The canonical SMILES for 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine is Cc1nc(N2CCN(c3ncnc4c3ncn4CC3CCCO3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine?
The InChIKey is ASXVYUQVQYLCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O/c1-13-27-15(20(21,22)23)9-16(28-13)29-4-6-30(7-5-29)18-17-19(25-11-24-18)31(12-26-17)10-14-3-2-8-32-14/h9,11-12,14H,2-8,10H2,1H3.
What are the key properties of 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine?
6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine has a molecular weight of 448.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine is sourced from PubChem (CID 163344811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).