6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine

C17H18ClN5 — CID 67232922

IUPAC6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine
SMILESClc1ccc(CC2CCN(c3ncnc4nc[nH]c34)CC2)cc1
InChIInChI=1S/C17H18ClN5/c18-14-3-1-12(2-4-14)9-13-5-7-23(8-6-13)17-15-16(20-10-19-15)21-11-22-17/h1-4,10-11,13H,5-9H2,(H,19,20,21,22)
InChIKeyZKTWYSMNYKEERP-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.47
Rot. Bonds3

About 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine

6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine (PubChem CID 67232922) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine
PubChem CID67232922
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine
SMILESClc1ccc(CC2CCN(c3ncnc4nc[nH]c34)CC2)cc1
InChIInChI=1S/C17H18ClN5/c18-14-3-1-12(2-4-14)9-13-5-7-23(8-6-13)17-15-16(20-10-19-15)21-11-22-17/h1-4,10-11,13H,5-9H2,(H,19,20,21,22)
InChIKeyZKTWYSMNYKEERP-UHFFFAOYSA-N
XLogP3.47
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine?
The IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine (CID 67232922) is 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine is Clc1ccc(CC2CCN(c3ncnc4nc[nH]c34)CC2)cc1.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine?
The InChIKey is ZKTWYSMNYKEERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c18-14-3-1-12(2-4-14)9-13-5-7-23(8-6-13)17-15-16(20-10-19-15)21-11-22-17/h1-4,10-11,13H,5-9H2,(H,19,20,21,22).
What are the key properties of 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine?
6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine has a molecular weight of 327.82 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine is sourced from PubChem (CID 67232922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).