6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine

C16H17ClN6O — CID 46228440

IUPAC6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine
SMILESClc1cccc(COc2nc(N3CCNCC3)nc3nc[nH]c23)c1
InChIInChI=1S/C16H17ClN6O/c17-12-3-1-2-11(8-12)9-24-15-13-14(20-10-19-13)21-16(22-15)23-6-4-18-5-7-23/h1-3,8,10,18H,4-7,9H2,(H,19,20,21,22)
InChIKeyAOILUVBUHWCWKN-UHFFFAOYSA-N
MW344.81 g/mol
LogP1.99
Rot. Bonds4

About 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine

6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine (PubChem CID 46228440) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine
PubChem CID46228440
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine
SMILESClc1cccc(COc2nc(N3CCNCC3)nc3nc[nH]c23)c1
InChIInChI=1S/C16H17ClN6O/c17-12-3-1-2-11(8-12)9-24-15-13-14(20-10-19-13)21-16(22-15)23-6-4-18-5-7-23/h1-3,8,10,18H,4-7,9H2,(H,19,20,21,22)
InChIKeyAOILUVBUHWCWKN-UHFFFAOYSA-N
XLogP1.99
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine?
The IUPAC name of 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine (CID 46228440) is 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine.
What is the SMILES notation for 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine?
The canonical SMILES for 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine is Clc1cccc(COc2nc(N3CCNCC3)nc3nc[nH]c23)c1.
What is the InChIKey of 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine?
The InChIKey is AOILUVBUHWCWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c17-12-3-1-2-11(8-12)9-24-15-13-14(20-10-19-13)21-16(22-15)23-6-4-18-5-7-23/h1-3,8,10,18H,4-7,9H2,(H,19,20,21,22).
What are the key properties of 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine?
6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine has a molecular weight of 344.81 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methoxy]-2-piperazin-1-yl-7H-purine is sourced from PubChem (CID 46228440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).