9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine

C26H26ClN5O2 — CID 171791753

IUPAC9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(O[C@H]4CCNC4)cc2Cl)n3Cc2ccccc2)CC1
InChIInChI=1S/C26H26ClN5O2/c1-26(10-11-26)34-25-22-24(29-16-30-25)32(15-17-5-3-2-4-6-17)23(31-22)20-8-7-18(13-21(20)27)33-19-9-12-28-14-19/h2-8,13,16,19,28H,9-12,14-15H2,1H3/t19-/m0/s1
InChIKeyGCQDBZCABQWREA-IBGZPJMESA-N
MW475.98 g/mol
LogP4.87
Rot. Bonds7

About 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine

9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine (PubChem CID 171791753) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine.

Molecular Properties

Compound Name9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine
PubChem CID171791753
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Name9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(O[C@H]4CCNC4)cc2Cl)n3Cc2ccccc2)CC1
InChIInChI=1S/C26H26ClN5O2/c1-26(10-11-26)34-25-22-24(29-16-30-25)32(15-17-5-3-2-4-6-17)23(31-22)20-8-7-18(13-21(20)27)33-19-9-12-28-14-19/h2-8,13,16,19,28H,9-12,14-15H2,1H3/t19-/m0/s1
InChIKeyGCQDBZCABQWREA-IBGZPJMESA-N
XLogP4.87
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791533
9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791542
1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol
CID 171791640
9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine
CID 171791862
(3R)-1-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
CID 171791822
(3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
CID 171791725
8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791551
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-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791737
8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine
CID 178029029
5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
CID 171791487

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine?
The IUPAC name of 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine (CID 171791753) is 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine.
What is the SMILES notation for 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine?
The canonical SMILES for 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine is CC1(Oc2ncnc3c2nc(-c2ccc(O[C@H]4CCNC4)cc2Cl)n3Cc2ccccc2)CC1.
What is the InChIKey of 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine?
The InChIKey is GCQDBZCABQWREA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-26(10-11-26)34-25-22-24(29-16-30-25)32(15-17-5-3-2-4-6-17)23(31-22)20-8-7-18(13-21(20)27)33-19-9-12-28-14-19/h2-8,13,16,19,28H,9-12,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine?
9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine has a molecular weight of 475.98 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-[2-chloro-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxypurine is sourced from PubChem (CID 171791753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).