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

C24H33ClN6O — CID 68604800

IUPAC8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCCc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl
InChIInChI=1S/C24H32N6O.ClH/c1-4-18-7-5-6-8-20(18)22-27-21-23(29-13-11-28(3)12-14-29)25-17(2)26-24(21)30(22)19-9-15-31-16-10-19;/h5-8,19H,4,9-16H2,1-3H3;1H
InChIKeyWBFYZMXEXKRUJU-UHFFFAOYSA-N
MW457.02 g/mol
LogP3.89
Rot. Bonds4

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

8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (PubChem CID 68604800) has the molecular formula C24H33ClN6O and a molecular weight of 457.02 g/mol. Its IUPAC name is 8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.

Molecular Properties

Compound Name8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
PubChem CID68604800
Molecular FormulaC24H33ClN6O
Molecular Weight457.02 g/mol
Exact Mass456.24
IUPAC Name8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCCc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl
InChIInChI=1S/C24H32N6O.ClH/c1-4-18-7-5-6-8-20(18)22-27-21-23(29-13-11-28(3)12-14-29)25-17(2)26-24(21)30(22)19-9-15-31-16-10-19;/h5-8,19H,4,9-16H2,1-3H3;1H
InChIKeyWBFYZMXEXKRUJU-UHFFFAOYSA-N
XLogP3.89
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The IUPAC name of 8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (CID 68604800) is 8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.
What is the SMILES notation for 8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The canonical SMILES for 8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is CCc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl.
What is the InChIKey of 8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The InChIKey is WBFYZMXEXKRUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O.ClH/c1-4-18-7-5-6-8-20(18)22-27-21-23(29-13-11-28(3)12-14-29)25-17(2)26-24(21)30(22)19-9-15-31-16-10-19;/h5-8,19H,4,9-16H2,1-3H3;1H.
What are the key properties of 8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride has a molecular weight of 457.02 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is sourced from PubChem (CID 68604800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).