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

C23H31ClN6O2 — CID 71761847

IUPAC8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCOc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl
InChIInChI=1S/C23H30N6O2.ClH/c1-16-24-22(28-12-10-27(2)11-13-28)20-23(25-16)29(17-8-14-31-15-9-17)21(26-20)18-6-4-5-7-19(18)30-3;/h4-7,17H,8-15H2,1-3H3;1H
InChIKeyDAVYHKLARDYXER-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.34
Rot. Bonds4

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

8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (PubChem CID 71761847) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.

Molecular Properties

Compound Name8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
PubChem CID71761847
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCOc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl
InChIInChI=1S/C23H30N6O2.ClH/c1-16-24-22(28-12-10-27(2)11-13-28)20-23(25-16)29(17-8-14-31-15-9-17)21(26-20)18-6-4-5-7-19(18)30-3;/h4-7,17H,8-15H2,1-3H3;1H
InChIKeyDAVYHKLARDYXER-UHFFFAOYSA-N
XLogP3.34
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The IUPAC name of 8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (CID 71761847) is 8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.
What is the SMILES notation for 8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The canonical SMILES for 8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is COc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl.
What is the InChIKey of 8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The InChIKey is DAVYHKLARDYXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.ClH/c1-16-24-22(28-12-10-27(2)11-13-28)20-23(25-16)29(17-8-14-31-15-9-17)21(26-20)18-6-4-5-7-19(18)30-3;/h4-7,17H,8-15H2,1-3H3;1H.
What are the key properties of 8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is sourced from PubChem (CID 71761847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).