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

C25H33ClN6O — CID 68604144

IUPAC8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C3CC3)n(C3CCOCC3)c2n1.Cl
InChIInChI=1S/C25H32N6O.ClH/c1-17-26-24(30-13-11-29(2)12-14-30)22-25(27-17)31(19-9-15-32-16-10-19)23(28-22)21-6-4-3-5-20(21)18-7-8-18;/h3-6,18-19H,7-16H2,1-2H3;1H
InChIKeyRAQAHHFDIQYSQS-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.20
Rot. Bonds4

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

8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (PubChem CID 68604144) has the molecular formula C25H33ClN6O and a molecular weight of 469.03 g/mol. Its IUPAC name is 8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.

Molecular Properties

Compound Name8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
PubChem CID68604144
Molecular FormulaC25H33ClN6O
Molecular Weight469.03 g/mol
Exact Mass468.24
IUPAC Name8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C3CC3)n(C3CCOCC3)c2n1.Cl
InChIInChI=1S/C25H32N6O.ClH/c1-17-26-24(30-13-11-29(2)12-14-30)22-25(27-17)31(19-9-15-32-16-10-19)23(28-22)21-6-4-3-5-20(21)18-7-8-18;/h3-6,18-19H,7-16H2,1-2H3;1H
InChIKeyRAQAHHFDIQYSQS-UHFFFAOYSA-N
XLogP4.20
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The IUPAC name of 8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride (CID 68604144) is 8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride.
What is the SMILES notation for 8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The canonical SMILES for 8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C3CC3)n(C3CCOCC3)c2n1.Cl.
What is the InChIKey of 8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
The InChIKey is RAQAHHFDIQYSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O.ClH/c1-17-26-24(30-13-11-29(2)12-14-30)22-25(27-17)31(19-9-15-32-16-10-19)23(28-22)21-6-4-3-5-20(21)18-7-8-18;/h3-6,18-19H,7-16H2,1-2H3;1H.
What are the key properties of 8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride?
8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride has a molecular weight of 469.03 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride is sourced from PubChem (CID 68604144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).