9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine

C28H34N6O2 — CID 171791944

IUPAC9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine
SMILESCC(C)Oc1ncnc2c1nc(-c1ccc(OCCN3CCN(C)CC3)cc1)n2Cc1ccccc1
InChIInChI=1S/C28H34N6O2/c1-21(2)36-28-25-27(29-20-30-28)34(19-22-7-5-4-6-8-22)26(31-25)23-9-11-24(12-10-23)35-18-17-33-15-13-32(3)14-16-33/h4-12,20-21H,13-19H2,1-3H3
InChIKeyWKCQDLMACGTMFZ-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.95
Rot. Bonds9

About 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine

9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine (PubChem CID 171791944) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine.

Molecular Properties

Compound Name9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine
PubChem CID171791944
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine
SMILESCC(C)Oc1ncnc2c1nc(-c1ccc(OCCN3CCN(C)CC3)cc1)n2Cc1ccccc1
InChIInChI=1S/C28H34N6O2/c1-21(2)36-28-25-27(29-20-30-28)34(19-22-7-5-4-6-8-22)26(31-25)23-9-11-24(12-10-23)35-18-17-33-15-13-32(3)14-16-33/h4-12,20-21H,13-19H2,1-3H3
InChIKeyWKCQDLMACGTMFZ-UHFFFAOYSA-N
XLogP3.95
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol
CID 171791650
8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791737
9-benzyl-8-(4-methoxyphenyl)purin-6-amine
CID 102024707
9-benzyl-8-(4-methoxyphenyl)-6-phenylpurine
CID 101425056
tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate
CID 171791931
9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791542
7-benzyl-5,6-dimethyl-4-(2-piperazin-1-ylethoxy)pyrrolo[2,3-d]pyrimidine
CID 57389815
4-[2-[4-(1-benzyl-6-chloroimidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]morpholine
CID 141085119
3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)indole
CID 91000508
2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole
CID 171791490
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
(3R)-1-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
CID 171791822

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine?
The IUPAC name of 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine (CID 171791944) is 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine.
What is the SMILES notation for 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine?
The canonical SMILES for 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine is CC(C)Oc1ncnc2c1nc(-c1ccc(OCCN3CCN(C)CC3)cc1)n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine?
The InChIKey is WKCQDLMACGTMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-21(2)36-28-25-27(29-20-30-28)34(19-22-7-5-4-6-8-22)26(31-25)23-9-11-24(12-10-23)35-18-17-33-15-13-32(3)14-16-33/h4-12,20-21H,13-19H2,1-3H3.
What are the key properties of 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine?
9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine has a molecular weight of 486.62 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine is sourced from PubChem (CID 171791944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).