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

C17H18ClN5O — CID 68712075

IUPAC6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine
SMILESCc1nc(N2CCCC2COc2ccccc2Cl)c2[nH]cnc2n1
InChIInChI=1S/C17H18ClN5O/c1-11-21-16-15(19-10-20-16)17(22-11)23-8-4-5-12(23)9-24-14-7-3-2-6-13(14)18/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,19,20,21,22)
InChIKeyQVVMHXDHKODFPK-UHFFFAOYSA-N
MW343.82 g/mol
LogP3.36
Rot. Bonds4

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

6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine (PubChem CID 68712075) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine.

Molecular Properties

Compound Name6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine
PubChem CID68712075
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine
SMILESCc1nc(N2CCCC2COc2ccccc2Cl)c2[nH]cnc2n1
InChIInChI=1S/C17H18ClN5O/c1-11-21-16-15(19-10-20-16)17(22-11)23-8-4-5-12(23)9-24-14-7-3-2-6-13(14)18/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,19,20,21,22)
InChIKeyQVVMHXDHKODFPK-UHFFFAOYSA-N
XLogP3.36
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine?
The IUPAC name of 6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine (CID 68712075) is 6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine.
What is the SMILES notation for 6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine?
The canonical SMILES for 6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine is Cc1nc(N2CCCC2COc2ccccc2Cl)c2[nH]cnc2n1.
What is the InChIKey of 6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine?
The InChIKey is QVVMHXDHKODFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-11-21-16-15(19-10-20-16)17(22-11)23-8-4-5-12(23)9-24-14-7-3-2-6-13(14)18/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,19,20,21,22).
What are the key properties of 6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine?
6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine has a molecular weight of 343.82 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-2-methyl-7H-purine is sourced from PubChem (CID 68712075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).