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

C22H20ClN5O2 — CID 171791458

IUPAC3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol
SMILESCc1ccnc(Cn2c(-c3ccc(O)cc3Cl)nc3c(OC4(C)CC4)ncnc32)c1
InChIInChI=1S/C22H20ClN5O2/c1-13-5-8-24-14(9-13)11-28-19(16-4-3-15(29)10-17(16)23)27-18-20(28)25-12-26-21(18)30-22(2)6-7-22/h3-5,8-10,12,29H,6-7,11H2,1-2H3
InChIKeyAVFPOCCQROYDGO-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.54
Rot. Bonds5

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

3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol (PubChem CID 171791458) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol.

Molecular Properties

Compound Name3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol
PubChem CID171791458
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol
SMILESCc1ccnc(Cn2c(-c3ccc(O)cc3Cl)nc3c(OC4(C)CC4)ncnc32)c1
InChIInChI=1S/C22H20ClN5O2/c1-13-5-8-24-14(9-13)11-28-19(16-4-3-15(29)10-17(16)23)27-18-20(28)25-12-26-21(18)30-22(2)6-7-22/h3-5,8-10,12,29H,6-7,11H2,1-2H3
InChIKeyAVFPOCCQROYDGO-UHFFFAOYSA-N
XLogP4.54
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate
CID 171791589
2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol
CID 171791769
8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine
CID 178029028
8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine
CID 178029029
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791563
9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine
CID 171791862
8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791551
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-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791753
9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791399
2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
CID 171791777

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol?
The IUPAC name of 3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol (CID 171791458) is 3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol.
What is the SMILES notation for 3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol?
The canonical SMILES for 3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol is Cc1ccnc(Cn2c(-c3ccc(O)cc3Cl)nc3c(OC4(C)CC4)ncnc32)c1.
What is the InChIKey of 3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol?
The InChIKey is AVFPOCCQROYDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-13-5-8-24-14(9-13)11-28-19(16-4-3-15(29)10-17(16)23)27-18-20(28)25-12-26-21(18)30-22(2)6-7-22/h3-5,8-10,12,29H,6-7,11H2,1-2H3.
What are the key properties of 3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol?
3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol has a molecular weight of 421.89 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol is sourced from PubChem (CID 171791458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).