ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate

C26H26ClN5O3 — CID 171791589

IUPACethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2cc(C)ccn2)c(Cl)c1
InChIInChI=1S/C26H26ClN5O3/c1-4-34-21(33)13-17-5-6-19(20(27)12-17)23-31-22-24(29-15-30-25(22)35-26(3)8-9-26)32(23)14-18-11-16(2)7-10-28-18/h5-7,10-12,15H,4,8-9,13-14H2,1-3H3
InChIKeyAALRPWNBJMWAHX-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.94
Rot. Bonds8

About ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate

ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate (PubChem CID 171791589) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate
PubChem CID171791589
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Nameethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2cc(C)ccn2)c(Cl)c1
InChIInChI=1S/C26H26ClN5O3/c1-4-34-21(33)13-17-5-6-19(20(27)12-17)23-31-22-24(29-15-30-25(22)35-26(3)8-9-26)32(23)14-18-11-16(2)7-10-28-18/h5-7,10-12,15H,4,8-9,13-14H2,1-3H3
InChIKeyAALRPWNBJMWAHX-UHFFFAOYSA-N
XLogP4.94
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate with MolForge

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Related Compounds

3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol
CID 171791458
8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791551
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791563
4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid
CID 171791899
1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol
CID 171791640
9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791533
9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791399
9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791753
(3R)-1-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
CID 171791822
tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate
CID 171791658
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine
CID 171791746
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine
CID 178028981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate (CID 171791589) is ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2cc(C)ccn2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate?
The InChIKey is AALRPWNBJMWAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-4-34-21(33)13-17-5-6-19(20(27)12-17)23-31-22-24(29-15-30-25(22)35-26(3)8-9-26)32(23)14-18-11-16(2)7-10-28-18/h5-7,10-12,15H,4,8-9,13-14H2,1-3H3.
What are the key properties of ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate?
ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate has a molecular weight of 491.98 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate is sourced from PubChem (CID 171791589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).