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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Related Compounds

2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine
CID 68604955
8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 68603392
8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine
CID 59374609
1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone
CID 59374554
8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride
CID 162317431
1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone
CID 68605512
2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
CID 68604984
2-[8-(2-chlorophenyl)-2-methyl-9-(oxolan-3-yl)purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
CID 68604878
6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine
CID 59374569
6-chloro-8-(4-chloro-3-pyridinyl)-2-methyl-9-[(3R)-oxolan-3-yl]purine
CID 59374647
1-(4-methoxy-2-methylphenyl)-4-methylpiperazine
CID 21363831
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 59374652

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).