6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine

C17H19N5O — CID 68708911

IUPAC6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
SMILESCc1ccccc1OC[C@@H]1CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C17H19N5O/c1-12-5-2-3-7-14(12)23-9-13-6-4-8-22(13)17-15-16(19-10-18-15)20-11-21-17/h2-3,5,7,10-11,13H,4,6,8-9H2,1H3,(H,18,19,20,21)/t13-/m0/s1
InChIKeySXTKECRQJMUZOI-ZDUSSCGKSA-N
MW309.37 g/mol
LogP2.71
Rot. Bonds4

About 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine

6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine (PubChem CID 68708911) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
PubChem CID68708911
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
SMILESCc1ccccc1OC[C@@H]1CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C17H19N5O/c1-12-5-2-3-7-14(12)23-9-13-6-4-8-22(13)17-15-16(19-10-18-15)20-11-21-17/h2-3,5,7,10-11,13H,4,6,8-9H2,1H3,(H,18,19,20,21)/t13-/m0/s1
InChIKeySXTKECRQJMUZOI-ZDUSSCGKSA-N
XLogP2.71
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine?
The IUPAC name of 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine (CID 68708911) is 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine?
The canonical SMILES for 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine is Cc1ccccc1OC[C@@H]1CCCN1c1ncnc2nc[nH]c12.
What is the InChIKey of 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine?
The InChIKey is SXTKECRQJMUZOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12-5-2-3-7-14(12)23-9-13-6-4-8-22(13)17-15-16(19-10-18-15)20-11-21-17/h2-3,5,7,10-11,13H,4,6,8-9H2,1H3,(H,18,19,20,21)/t13-/m0/s1.
What are the key properties of 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine?
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine has a molecular weight of 309.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine is sourced from PubChem (CID 68708911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).