N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine

C17H19ClN6 — CID 87659973

IUPACN-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine
SMILESClc1nc(NN2CCC(Cc3ccccc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C17H19ClN6/c18-17-21-15-14(19-11-20-15)16(22-17)23-24-8-6-13(7-9-24)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H2,19,20,21,22,23)
InChIKeyGJULISKSMSOFTK-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.29
Rot. Bonds4

About N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine

N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine (PubChem CID 87659973) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine.

Molecular Properties

Compound NameN-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine
PubChem CID87659973
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC NameN-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine
SMILESClc1nc(NN2CCC(Cc3ccccc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C17H19ClN6/c18-17-21-15-14(19-11-20-15)16(22-17)23-24-8-6-13(7-9-24)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H2,19,20,21,22,23)
InChIKeyGJULISKSMSOFTK-UHFFFAOYSA-N
XLogP3.29
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine?
The IUPAC name of N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine (CID 87659973) is N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine.
What is the SMILES notation for N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine?
The canonical SMILES for N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine is Clc1nc(NN2CCC(Cc3ccccc3)CC2)c2[nH]cnc2n1.
What is the InChIKey of N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine?
The InChIKey is GJULISKSMSOFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c18-17-21-15-14(19-11-20-15)16(22-17)23-24-8-6-13(7-9-24)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H2,19,20,21,22,23).
What are the key properties of N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine?
N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine has a molecular weight of 342.83 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine is sourced from PubChem (CID 87659973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).