6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine

C28H43N9O — CID 142588375

IUPAC6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIInChI=1S/C28H43N9O/c1-4-33-13-15-35(16-14-33)11-6-12-37-22-30-25-26(36-19-17-34(5-2)18-20-36)31-28(32-27(25)37)29-21-23-7-9-24(38-3)10-8-23/h7-10,22H,4-6,11-21H2,1-3H3,(H,29,31,32)
InChIKeyROGYDRPJFOGJNC-UHFFFAOYSA-N
MW521.71 g/mol
LogP2.62
Rot. Bonds11

About 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine

6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine (PubChem CID 142588375) has the molecular formula C28H43N9O and a molecular weight of 521.71 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine
PubChem CID142588375
Molecular FormulaC28H43N9O
Molecular Weight521.71 g/mol
Exact Mass521.36
IUPAC Name6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIInChI=1S/C28H43N9O/c1-4-33-13-15-35(16-14-33)11-6-12-37-22-30-25-26(36-19-17-34(5-2)18-20-36)31-28(32-27(25)37)29-21-23-7-9-24(38-3)10-8-23/h7-10,22H,4-6,11-21H2,1-3H3,(H,29,31,32)
InChIKeyROGYDRPJFOGJNC-UHFFFAOYSA-N
XLogP2.62
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine (CID 142588375) is 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine is CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine?
The InChIKey is ROGYDRPJFOGJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N9O/c1-4-33-13-15-35(16-14-33)11-6-12-37-22-30-25-26(36-19-17-34(5-2)18-20-36)31-28(32-27(25)37)29-21-23-7-9-24(38-3)10-8-23/h7-10,22H,4-6,11-21H2,1-3H3,(H,29,31,32).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine?
6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine has a molecular weight of 521.71 g/mol, XLogP of 2.62, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine is sourced from PubChem (CID 142588375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).