N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine

C25H30N8O2 — CID 121464168

IUPACN-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine
SMILESCCOc1nc(Nc2ccc3nccc(N4CCNCC4)c3c2)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C25H30N8O2/c1-2-34-24-22-23(33(16-28-22)21-5-3-4-14-35-21)30-25(31-24)29-17-6-7-19-18(15-17)20(8-9-27-19)32-12-10-26-11-13-32/h6-9,15-16,21,26H,2-5,10-14H2,1H3,(H,29,30,31)
InChIKeySJFNRJWAUXRJPU-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.63
Rot. Bonds6

About N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine

N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine (PubChem CID 121464168) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine.

Molecular Properties

Compound NameN-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine
PubChem CID121464168
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC NameN-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine
SMILESCCOc1nc(Nc2ccc3nccc(N4CCNCC4)c3c2)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C25H30N8O2/c1-2-34-24-22-23(33(16-28-22)21-5-3-4-14-35-21)30-25(31-24)29-17-6-7-19-18(15-17)20(8-9-27-19)32-12-10-26-11-13-32/h6-9,15-16,21,26H,2-5,10-14H2,1H3,(H,29,30,31)
InChIKeySJFNRJWAUXRJPU-UHFFFAOYSA-N
XLogP3.63
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine?
The IUPAC name of N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine (CID 121464168) is N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine.
What is the SMILES notation for N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine?
The canonical SMILES for N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine is CCOc1nc(Nc2ccc3nccc(N4CCNCC4)c3c2)nc2c1ncn2C1CCCCO1.
What is the InChIKey of N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine?
The InChIKey is SJFNRJWAUXRJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-2-34-24-22-23(33(16-28-22)21-5-3-4-14-35-21)30-25(31-24)29-17-6-7-19-18(15-17)20(8-9-27-19)32-12-10-26-11-13-32/h6-9,15-16,21,26H,2-5,10-14H2,1H3,(H,29,30,31).
What are the key properties of N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine?
N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine has a molecular weight of 474.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine is sourced from PubChem (CID 121464168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).