6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine

C16H16ClN5O — CID 67314760

IUPAC6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine
SMILESClc1ccc(OCC2CCCN2c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H16ClN5O/c17-11-3-5-13(6-4-11)23-8-12-2-1-7-22(12)16-14-15(19-9-18-14)20-10-21-16/h3-6,9-10,12H,1-2,7-8H2,(H,18,19,20,21)
InChIKeyFKLARMNUYYSMKU-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.05
Rot. Bonds4

About 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine

6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine (PubChem CID 67314760) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine
PubChem CID67314760
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine
SMILESClc1ccc(OCC2CCCN2c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H16ClN5O/c17-11-3-5-13(6-4-11)23-8-12-2-1-7-22(12)16-14-15(19-9-18-14)20-10-21-16/h3-6,9-10,12H,1-2,7-8H2,(H,18,19,20,21)
InChIKeyFKLARMNUYYSMKU-UHFFFAOYSA-N
XLogP3.05
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine?
The IUPAC name of 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine (CID 67314760) is 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine?
The canonical SMILES for 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine is Clc1ccc(OCC2CCCN2c2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine?
The InChIKey is FKLARMNUYYSMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c17-11-3-5-13(6-4-11)23-8-12-2-1-7-22(12)16-14-15(19-9-18-14)20-10-21-16/h3-6,9-10,12H,1-2,7-8H2,(H,18,19,20,21).
What are the key properties of 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine?
6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine has a molecular weight of 329.79 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine is sourced from PubChem (CID 67314760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).