N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine

C23H26N8O — CID 117091358

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine
SMILESCOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3nc[nH]c23)cc1
InChIInChI=1S/C23H26N8O/c1-32-18-7-5-17(6-8-18)9-11-25-21-20-22(27-16-26-20)29-23(28-21)31-14-12-30(13-15-31)19-4-2-3-10-24-19/h2-8,10,16H,9,11-15H2,1H3,(H2,25,26,27,28,29)
InChIKeyGNLVEXHAWZPHPS-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.74
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine

N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine (PubChem CID 117091358) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine
PubChem CID117091358
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine
SMILESCOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3nc[nH]c23)cc1
InChIInChI=1S/C23H26N8O/c1-32-18-7-5-17(6-8-18)9-11-25-21-20-22(27-16-26-20)29-23(28-21)31-14-12-30(13-15-31)19-4-2-3-10-24-19/h2-8,10,16H,9,11-15H2,1H3,(H2,25,26,27,28,29)
InChIKeyGNLVEXHAWZPHPS-UHFFFAOYSA-N
XLogP2.74
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine (CID 117091358) is N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine is COc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3nc[nH]c23)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine?
The InChIKey is GNLVEXHAWZPHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-32-18-7-5-17(6-8-18)9-11-25-21-20-22(27-16-26-20)29-23(28-21)31-14-12-30(13-15-31)19-4-2-3-10-24-19/h2-8,10,16H,9,11-15H2,1H3,(H2,25,26,27,28,29).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine?
N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine has a molecular weight of 430.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine is sourced from PubChem (CID 117091358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).