8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride

C23H31ClN6O2 — CID 68603000

IUPAC8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCOc1cccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c1.Cl
InChIInChI=1S/C23H30N6O2.ClH/c1-16-24-22(28-11-9-27(2)10-12-28)20-23(25-16)29(18-7-13-31-14-8-18)21(26-20)17-5-4-6-19(15-17)30-3;/h4-6,15,18H,7-14H2,1-3H3;1H
InChIKeyMUCLAFMRBLXCTJ-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.34
Rot. Bonds4

About 8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride

8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (PubChem CID 68603000) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.

Molecular Properties

Compound Name8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
PubChem CID68603000
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCOc1cccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c1.Cl
InChIInChI=1S/C23H30N6O2.ClH/c1-16-24-22(28-11-9-27(2)10-12-28)20-23(25-16)29(18-7-13-31-14-8-18)21(26-20)17-5-4-6-19(15-17)30-3;/h4-6,15,18H,7-14H2,1-3H3;1H
InChIKeyMUCLAFMRBLXCTJ-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-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The IUPAC name of 8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (CID 68603000) is 8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.
What is the SMILES notation for 8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The canonical SMILES for 8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is COc1cccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c1.Cl.
What is the InChIKey of 8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The InChIKey is MUCLAFMRBLXCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.ClH/c1-16-24-22(28-11-9-27(2)10-12-28)20-23(25-16)29(18-7-13-31-14-8-18)21(26-20)17-5-4-6-19(15-17)30-3;/h4-6,15,18H,7-14H2,1-3H3;1H.
What are the key properties of 8-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
8-(3-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-(3-methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is sourced from PubChem (CID 68603000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).