9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine

C29H31ClN6O2 — CID 171791399

IUPAC9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCN4C5CNCC4C5)cc2Cl)n3Cc2ccccc2)CC1
InChIInChI=1S/C29H31ClN6O2/c1-29(9-10-29)38-28-25-27(32-18-33-28)36(17-19-5-3-2-4-6-19)26(34-25)23-8-7-22(14-24(23)30)37-12-11-35-20-13-21(35)16-31-15-20/h2-8,14,18,20-21,31H,9-13,15-17H2,1H3
InChIKeyMJJMLOHSYRCKOW-UHFFFAOYSA-N
MW531.06 g/mol
LogP4.55
Rot. Bonds9

About 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine

9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine (PubChem CID 171791399) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine.

Molecular Properties

Compound Name9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
PubChem CID171791399
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC Name9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCN4C5CNCC4C5)cc2Cl)n3Cc2ccccc2)CC1
InChIInChI=1S/C29H31ClN6O2/c1-29(9-10-29)38-28-25-27(32-18-33-28)36(17-19-5-3-2-4-6-19)26(34-25)23-8-7-22(14-24(23)30)37-12-11-35-20-13-21(35)16-31-15-20/h2-8,14,18,20-21,31H,9-13,15-17H2,1H3
InChIKeyMJJMLOHSYRCKOW-UHFFFAOYSA-N
XLogP4.55
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.06
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
The IUPAC name of 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine (CID 171791399) is 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine.
What is the SMILES notation for 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
The canonical SMILES for 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine is CC1(Oc2ncnc3c2nc(-c2ccc(OCCN4C5CNCC4C5)cc2Cl)n3Cc2ccccc2)CC1.
What is the InChIKey of 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
The InChIKey is MJJMLOHSYRCKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-29(9-10-29)38-28-25-27(32-18-33-28)36(17-19-5-3-2-4-6-19)26(34-25)23-8-7-22(14-24(23)30)37-12-11-35-20-13-21(35)16-31-15-20/h2-8,14,18,20-21,31H,9-13,15-17H2,1H3.
What are the key properties of 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine has a molecular weight of 531.06 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine is sourced from PubChem (CID 171791399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).