8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine

C23H30N6O2 — CID 59374574

IUPAC8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
SMILESCOc1ccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2[C@@H]2CCOC2)c(C)c1
InChIInChI=1S/C23H30N6O2/c1-15-13-18(30-4)5-6-19(15)21-26-20-22(28-10-8-27(3)9-11-28)24-16(2)25-23(20)29(21)17-7-12-31-14-17/h5-6,13,17H,7-12,14H2,1-4H3/t17-/m1/s1
InChIKeyRNDPQSREGUVBJS-QGZVFWFLSA-N
MW422.53 g/mol
LogP2.83
Rot. Bonds4

About 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine

8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine (PubChem CID 59374574) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine.

Molecular Properties

Compound Name8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
PubChem CID59374574
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
SMILESCOc1ccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2[C@@H]2CCOC2)c(C)c1
InChIInChI=1S/C23H30N6O2/c1-15-13-18(30-4)5-6-19(15)21-26-20-22(28-10-8-27(3)9-11-28)24-16(2)25-23(20)29(21)17-7-12-31-14-17/h5-6,13,17H,7-12,14H2,1-4H3/t17-/m1/s1
InChIKeyRNDPQSREGUVBJS-QGZVFWFLSA-N
XLogP2.83
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine?
The IUPAC name of 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine (CID 59374574) is 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine.
What is the SMILES notation for 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine?
The canonical SMILES for 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine is COc1ccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2[C@@H]2CCOC2)c(C)c1.
What is the InChIKey of 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine?
The InChIKey is RNDPQSREGUVBJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15-13-18(30-4)5-6-19(15)21-26-20-22(28-10-8-27(3)9-11-28)24-16(2)25-23(20)29(21)17-7-12-31-14-17/h5-6,13,17H,7-12,14H2,1-4H3/t17-/m1/s1.
What are the key properties of 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine?
8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine has a molecular weight of 422.53 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine is sourced from PubChem (CID 59374574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).