1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one

C26H36N6O3 — CID 167226336

IUPAC1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCOc1nc2c(N)nc(OCCCCCC(C)C)nc2n1Cc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C26H36N6O3/c1-18(2)9-5-4-6-14-35-25-29-23(27)22-24(30-25)32(26(28-22)34-3)17-20-11-7-10-19(15-20)16-31-13-8-12-21(31)33/h7,10-11,15,18H,4-6,8-9,12-14,16-17H2,1-3H3,(H2,27,29,30)
InChIKeyHAQTUVVKNBJPOP-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.18
Rot. Bonds12

About 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one

1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 167226336) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID167226336
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCOc1nc2c(N)nc(OCCCCCC(C)C)nc2n1Cc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C26H36N6O3/c1-18(2)9-5-4-6-14-35-25-29-23(27)22-24(30-25)32(26(28-22)34-3)17-20-11-7-10-19(15-20)16-31-13-8-12-21(31)33/h7,10-11,15,18H,4-6,8-9,12-14,16-17H2,1-3H3,(H2,27,29,30)
InChIKeyHAQTUVVKNBJPOP-UHFFFAOYSA-N
XLogP4.18
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25169548
[3-[(3R,4S)-3-(6-aminopurin-9-yl)-4-hydroxypentyl]phenyl]-pyrrolidin-1-ylmethanone
CID 145975770
9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine
CID 155535873
9-(2,6-difluoro-3-methylbenzyl)-2-butoxy-9H-purin-6-amine
CID 44578648
2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide
CID 44601528
9-benzyl-N8-ethyl-2-(2-methoxyethoxy)-9H-purine-6,8-diamine
CID 24860863
2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 44601538
9-benzyl-2-(2-methoxyethoxy)-9H-purine-6,8-diamine
CID 24860861
ethyl N-[6-amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl]carbamate
CID 44415357
[6-Amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl]urea
CID 44415365
(E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 155532162
N,N-bis(2-methoxyethyl)-2-methyl-8-phenyl-9-(2-pyrrolidin-1-ylethyl)purin-6-amine
CID 6605123

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one (CID 167226336) is 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one is COc1nc2c(N)nc(OCCCCCC(C)C)nc2n1Cc1cccc(CN2CCCC2=O)c1.
What is the InChIKey of 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is HAQTUVVKNBJPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-18(2)9-5-4-6-14-35-25-29-23(27)22-24(30-25)32(26(28-22)34-3)17-20-11-7-10-19(15-20)16-31-13-8-12-21(31)33/h7,10-11,15,18H,4-6,8-9,12-14,16-17H2,1-3H3,(H2,27,29,30).
What are the key properties of 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one?
1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 480.61 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 167226336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).