8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine

C20H18BrN5O — CID 67445637

IUPAC8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
SMILESBrc1nc2ncnc(N3CCCC3COc3cccc4ccccc34)c2[nH]1
InChIInChI=1S/C20H18BrN5O/c21-20-24-17-18(25-20)22-12-23-19(17)26-10-4-7-14(26)11-27-16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,22,23,24,25)
InChIKeyZDBPYDPXUUEXMY-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.32
Rot. Bonds4

About 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine

8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine (PubChem CID 67445637) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine.

Molecular Properties

Compound Name8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
PubChem CID67445637
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC Name8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
SMILESBrc1nc2ncnc(N3CCCC3COc3cccc4ccccc34)c2[nH]1
InChIInChI=1S/C20H18BrN5O/c21-20-24-17-18(25-20)22-12-23-19(17)26-10-4-7-14(26)11-27-16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,22,23,24,25)
InChIKeyZDBPYDPXUUEXMY-UHFFFAOYSA-N
XLogP4.32
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine?
The IUPAC name of 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine (CID 67445637) is 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine.
What is the SMILES notation for 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine?
The canonical SMILES for 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine is Brc1nc2ncnc(N3CCCC3COc3cccc4ccccc34)c2[nH]1.
What is the InChIKey of 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine?
The InChIKey is ZDBPYDPXUUEXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O/c21-20-24-17-18(25-20)22-12-23-19(17)26-10-4-7-14(26)11-27-16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,22,23,24,25).
What are the key properties of 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine?
8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine has a molecular weight of 424.30 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine is sourced from PubChem (CID 67445637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).