N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

C23H26N8 — CID 117082889

IUPACN-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESCC(C)n1c(N2CCN(c3ccccn3)CC2)nc2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C23H26N8/c1-17(2)31-22-20(21(25-16-26-22)27-18-8-4-3-5-9-18)28-23(31)30-14-12-29(13-15-30)19-10-6-7-11-24-19/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyJJAOCMZFRHZZKD-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.87
Rot. Bonds5

About N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (PubChem CID 117082889) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.

Molecular Properties

Compound NameN-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
PubChem CID117082889
Molecular FormulaC23H26N8
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC NameN-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESCC(C)n1c(N2CCN(c3ccccn3)CC2)nc2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C23H26N8/c1-17(2)31-22-20(21(25-16-26-22)27-18-8-4-3-5-9-18)28-23(31)30-14-12-29(13-15-30)19-10-6-7-11-24-19/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyJJAOCMZFRHZZKD-UHFFFAOYSA-N
XLogP3.87
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The IUPAC name of N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (CID 117082889) is N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.
What is the SMILES notation for N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The canonical SMILES for N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is CC(C)n1c(N2CCN(c3ccccn3)CC2)nc2c(Nc3ccccc3)ncnc21.
What is the InChIKey of N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The InChIKey is JJAOCMZFRHZZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8/c1-17(2)31-22-20(21(25-16-26-22)27-18-8-4-3-5-9-18)28-23(31)30-14-12-29(13-15-30)19-10-6-7-11-24-19/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27).
What are the key properties of N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine has a molecular weight of 414.52 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-9-propan-2-yl-8-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is sourced from PubChem (CID 117082889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).