6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine

C22H25ClN4O — CID 18001462

IUPAC6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine
SMILESCCc1nc2c(-c3cc(C)c(OC)cc3Cl)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C22H25ClN4O/c1-4-18-26-20-19(15-9-12(2)17(28-3)10-16(15)23)24-11-25-22(20)27(18)21(13-5-6-13)14-7-8-14/h9-11,13-14,21H,4-8H2,1-3H3
InChIKeyBGMFGXOMEJYTLE-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.39
Rot. Bonds6

About 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine

6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine (PubChem CID 18001462) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine.

Molecular Properties

Compound Name6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine
PubChem CID18001462
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine
SMILESCCc1nc2c(-c3cc(C)c(OC)cc3Cl)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C22H25ClN4O/c1-4-18-26-20-19(15-9-12(2)17(28-3)10-16(15)23)24-11-25-22(20)27(18)21(13-5-6-13)14-7-8-14/h9-11,13-14,21H,4-8H2,1-3H3
InChIKeyBGMFGXOMEJYTLE-UHFFFAOYSA-N
XLogP5.39
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine
CID 18001498
3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile
CID 18001492
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
CID 10112764
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine
CID 10273426
6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine
CID 18001424
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
CID 54269482
9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine
CID 18001417
8-(2-chloro-4-methoxy-5-methylphenyl)-4-(1-cyclopropylpropyl)-2-methylpyrido[2,3-b]pyrazin-3-one
CID 10408534
6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine
CID 18001606
9-(3-cyclopropylprop-2-enyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
CID 70286570
9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
CID 70286594
2-(chloromethyl)-3-(dicyclopropylmethyl)-7-methylimidazo[4,5-b]pyridine
CID 79293736

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine?
The IUPAC name of 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine (CID 18001462) is 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine.
What is the SMILES notation for 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine?
The canonical SMILES for 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine is CCc1nc2c(-c3cc(C)c(OC)cc3Cl)ncnc2n1C(C1CC1)C1CC1.
What is the InChIKey of 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine?
The InChIKey is BGMFGXOMEJYTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-4-18-26-20-19(15-9-12(2)17(28-3)10-16(15)23)24-11-25-22(20)27(18)21(13-5-6-13)14-7-8-14/h9-11,13-14,21H,4-8H2,1-3H3.
What are the key properties of 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine?
6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine has a molecular weight of 396.92 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine is sourced from PubChem (CID 18001462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).