8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride

C22H28ClFN6O — CID 68603392

IUPAC8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3F)n(C3CCOCC3)c2n1.Cl
InChIInChI=1S/C22H27FN6O.ClH/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23;/h3-6,16H,7-14H2,1-2H3;1H
InChIKeyOITKIKUZGKXKPC-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.47
Rot. Bonds3

About 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride

8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (PubChem CID 68603392) has the molecular formula C22H28ClFN6O and a molecular weight of 446.96 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.

Molecular Properties

Compound Name8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
PubChem CID68603392
Molecular FormulaC22H28ClFN6O
Molecular Weight446.96 g/mol
Exact Mass446.20
IUPAC Name8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3F)n(C3CCOCC3)c2n1.Cl
InChIInChI=1S/C22H27FN6O.ClH/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23;/h3-6,16H,7-14H2,1-2H3;1H
InChIKeyOITKIKUZGKXKPC-UHFFFAOYSA-N
XLogP3.47
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The IUPAC name of 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (CID 68603392) is 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.
What is the SMILES notation for 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The canonical SMILES for 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3F)n(C3CCOCC3)c2n1.Cl.
What is the InChIKey of 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The InChIKey is OITKIKUZGKXKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O.ClH/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23;/h3-6,16H,7-14H2,1-2H3;1H.
What are the key properties of 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride has a molecular weight of 446.96 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is sourced from PubChem (CID 68603392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).