6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine

C18H19ClN4O2 — CID 59374569

IUPAC6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine
SMILESCOc1cccc(-c2nc3c(Cl)nc(C)nc3n2C2CCOCC2)c1
InChIInChI=1S/C18H19ClN4O2/c1-11-20-16(19)15-18(21-11)23(13-6-8-25-9-7-13)17(22-15)12-4-3-5-14(10-12)24-2/h3-5,10,13H,6-9H2,1-2H3
InChIKeyZVLMYGNEFWUCNX-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.82
Rot. Bonds3

About 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine

6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine (PubChem CID 59374569) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine.

Molecular Properties

Compound Name6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine
PubChem CID59374569
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine
SMILESCOc1cccc(-c2nc3c(Cl)nc(C)nc3n2C2CCOCC2)c1
InChIInChI=1S/C18H19ClN4O2/c1-11-20-16(19)15-18(21-11)23(13-6-8-25-9-7-13)17(22-15)12-4-3-5-14(10-12)24-2/h3-5,10,13H,6-9H2,1-2H3
InChIKeyZVLMYGNEFWUCNX-UHFFFAOYSA-N
XLogP3.82
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
CID 59374574
6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine
CID 87652167
6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 110171513
4-(3-methoxyphenyl)-1-methyl-3-(oxan-4-yl)pyrazol-5-amine
CID 62906563
3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazole-4-carbaldehyde
CID 15099328
2-tert-butyl-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)imidazole
CID 67456897
2-[3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazol-4-yl]acetonitrile
CID 15099395
2-(3-methoxyphenyl)-5-[(3R)-oxolan-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 97455433
8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 68604144
4-(3-methoxyphenyl)-2,6-dimethylpyrimidine
CID 116897003
6-chloro-9-cyclopropyl-8-(furan-2-yl)purine
CID 101047400
5-chloro-3-(3-methoxyphenyl)imidazo[1,5-a]pyridine
CID 117142201

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine?
The IUPAC name of 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine (CID 59374569) is 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine.
What is the SMILES notation for 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine?
The canonical SMILES for 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine is COc1cccc(-c2nc3c(Cl)nc(C)nc3n2C2CCOCC2)c1.
What is the InChIKey of 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine?
The InChIKey is ZVLMYGNEFWUCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-11-20-16(19)15-18(21-11)23(13-6-8-25-9-7-13)17(22-15)12-4-3-5-14(10-12)24-2/h3-5,10,13H,6-9H2,1-2H3.
What are the key properties of 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine?
6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine has a molecular weight of 358.83 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(3-methoxyphenyl)-2-methyl-9-(oxan-4-yl)purine is sourced from PubChem (CID 59374569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).