6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine

C21H21N5O — CID 123696018

IUPAC6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine
SMILESCC(Oc1cccc2ccccc12)C1CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C21H21N5O/c1-14(27-18-10-4-7-15-6-2-3-8-16(15)18)17-9-5-11-26(17)21-19-20(23-12-22-19)24-13-25-21/h2-4,6-8,10,12-14,17H,5,9,11H2,1H3,(H,22,23,24,25)
InChIKeyIXMOKMDKDMVARL-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.94
Rot. Bonds4

About 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine

6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine (PubChem CID 123696018) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine
PubChem CID123696018
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine
SMILESCC(Oc1cccc2ccccc12)C1CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C21H21N5O/c1-14(27-18-10-4-7-15-6-2-3-8-16(15)18)17-9-5-11-26(17)21-19-20(23-12-22-19)24-13-25-21/h2-4,6-8,10,12-14,17H,5,9,11H2,1H3,(H,22,23,24,25)
InChIKeyIXMOKMDKDMVARL-UHFFFAOYSA-N
XLogP3.94
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine?
The IUPAC name of 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine (CID 123696018) is 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine?
The canonical SMILES for 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine is CC(Oc1cccc2ccccc12)C1CCCN1c1ncnc2nc[nH]c12.
What is the InChIKey of 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine?
The InChIKey is IXMOKMDKDMVARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14(27-18-10-4-7-15-6-2-3-8-16(15)18)17-9-5-11-26(17)21-19-20(23-12-22-19)24-13-25-21/h2-4,6-8,10,12-14,17H,5,9,11H2,1H3,(H,22,23,24,25).
What are the key properties of 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine?
6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine has a molecular weight of 359.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine is sourced from PubChem (CID 123696018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).