6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine

C20H18N6O3 — CID 67446046

IUPAC6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
SMILESO=[N+]([O-])c1ccc2cccc(OCC3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C20H18N6O3/c27-26(28)14-7-6-13-3-1-5-17(16(13)9-14)29-10-15-4-2-8-25(15)20-18-19(22-11-21-18)23-12-24-20/h1,3,5-7,9,11-12,15H,2,4,8,10H2,(H,21,22,23,24)
InChIKeyNDACATAZUZLFMX-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.46
Rot. Bonds5

About 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine

6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine (PubChem CID 67446046) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
PubChem CID67446046
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
SMILESO=[N+]([O-])c1ccc2cccc(OCC3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C20H18N6O3/c27-26(28)14-7-6-13-3-1-5-17(16(13)9-14)29-10-15-4-2-8-25(15)20-18-19(22-11-21-18)23-12-24-20/h1,3,5-7,9,11-12,15H,2,4,8,10H2,(H,21,22,23,24)
InChIKeyNDACATAZUZLFMX-UHFFFAOYSA-N
XLogP3.46
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
6-[(2R)-2-[(7-propan-2-yloxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 58534769
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide
CID 67447374
6-[(2R)-2-[[7-(3-propan-2-yloxypyrrolidin-1-yl)naphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 118084731
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 67446413
tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate
CID 58483840
2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid
CID 67448234
4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline
CID 135284983
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine?
The IUPAC name of 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine (CID 67446046) is 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine?
The canonical SMILES for 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine is O=[N+]([O-])c1ccc2cccc(OCC3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine?
The InChIKey is NDACATAZUZLFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c27-26(28)14-7-6-13-3-1-5-17(16(13)9-14)29-10-15-4-2-8-25(15)20-18-19(22-11-21-18)23-12-24-20/h1,3,5-7,9,11-12,15H,2,4,8,10H2,(H,21,22,23,24).
What are the key properties of 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine?
6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine has a molecular weight of 390.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine is sourced from PubChem (CID 67446046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).