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

C21H24ClFN6O — CID 163345104

IUPAC6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
SMILESFc1cccc(Cl)c1CN1CCN(c2ncnc3c2ncn3CC2CCCO2)CC1
InChIInChI=1S/C21H24ClFN6O/c22-17-4-1-5-18(23)16(17)12-27-6-8-28(9-7-27)20-19-21(25-13-24-20)29(14-26-19)11-15-3-2-10-30-15/h1,4-5,13-15H,2-3,6-12H2
InChIKeyWMHQCCZOFHSMAW-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.12
Rot. Bonds5

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

6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine (PubChem CID 163345104) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine.

Molecular Properties

Compound Name6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
PubChem CID163345104
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
SMILESFc1cccc(Cl)c1CN1CCN(c2ncnc3c2ncn3CC2CCCO2)CC1
InChIInChI=1S/C21H24ClFN6O/c22-17-4-1-5-18(23)16(17)12-27-6-8-28(9-7-27)20-19-21(25-13-24-20)29(14-26-19)11-15-3-2-10-30-15/h1,4-5,13-15H,2-3,6-12H2
InChIKeyWMHQCCZOFHSMAW-UHFFFAOYSA-N
XLogP3.12
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
CID 155799077
9-(oxolan-2-ylmethyl)-6-piperazin-1-ylpurine
CID 155941202
4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 171334767
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-5-fluoroquinazoline
CID 55855492
N-(2-chlorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799202
5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-pyridin-2-ylimidazolidine-2,4-dione
CID 45196944
N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799237
6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
CID 163344811
N-(4-chlorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799203
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 136580237
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 55470487
9-(cyclopropylmethyl)-6-piperidin-1-ylpurine
CID 10634902

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine?
The IUPAC name of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine (CID 163345104) is 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine.
What is the SMILES notation for 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine?
The canonical SMILES for 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine is Fc1cccc(Cl)c1CN1CCN(c2ncnc3c2ncn3CC2CCCO2)CC1.
What is the InChIKey of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine?
The InChIKey is WMHQCCZOFHSMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O/c22-17-4-1-5-18(23)16(17)12-27-6-8-28(9-7-27)20-19-21(25-13-24-20)29(14-26-19)11-15-3-2-10-30-15/h1,4-5,13-15H,2-3,6-12H2.
What are the key properties of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine?
6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine has a molecular weight of 430.92 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine is sourced from PubChem (CID 163345104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).