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

C23H31ClN6O — CID 67425691

IUPAC2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C)n(C3CCOCC3)c2n1.Cl
InChIInChI=1S/C23H30N6O.ClH/c1-16-6-4-5-7-19(16)21-26-20-22(28-12-10-27(3)11-13-28)24-17(2)25-23(20)29(21)18-8-14-30-15-9-18;/h4-7,18H,8-15H2,1-3H3;1H
InChIKeyBTSFJHJCROCBRV-UHFFFAOYSA-N
MW443.00 g/mol
LogP3.64
Rot. Bonds3

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

2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (PubChem CID 67425691) has the molecular formula C23H31ClN6O and a molecular weight of 443.00 g/mol. Its IUPAC name is 2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.

Molecular Properties

Compound Name2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
PubChem CID67425691
Molecular FormulaC23H31ClN6O
Molecular Weight443.00 g/mol
Exact Mass442.22
IUPAC Name2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C)n(C3CCOCC3)c2n1.Cl
InChIInChI=1S/C23H30N6O.ClH/c1-16-6-4-5-7-19(16)21-26-20-22(28-12-10-27(3)11-13-28)24-17(2)25-23(20)29(21)18-8-14-30-15-9-18;/h4-7,18H,8-15H2,1-3H3;1H
InChIKeyBTSFJHJCROCBRV-UHFFFAOYSA-N
XLogP3.64
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-8-(2-methylphenyl)-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 2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The IUPAC name of 2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (CID 67425691) is 2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.
What is the SMILES notation for 2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The canonical SMILES for 2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C)n(C3CCOCC3)c2n1.Cl.
What is the InChIKey of 2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The InChIKey is BTSFJHJCROCBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O.ClH/c1-16-6-4-5-7-19(16)21-26-20-22(28-12-10-27(3)11-13-28)24-17(2)25-23(20)29(21)18-8-14-30-15-9-18;/h4-7,18H,8-15H2,1-3H3;1H.
What are the key properties of 2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride has a molecular weight of 443.00 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is sourced from PubChem (CID 67425691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).