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

C27H39N9O — CID 142588365

IUPACN-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NC(=O)c4ccccc4)nc32)CC1
InChIInChI=1S/C27H39N9O/c1-3-32-13-15-34(16-14-32)11-8-12-36-21-28-23-24(35-19-17-33(4-2)18-20-35)29-27(30-25(23)36)31-26(37)22-9-6-5-7-10-22/h5-7,9-10,21H,3-4,8,11-20H2,1-2H3,(H,29,30,31,37)
InChIKeyFFQVBAFMKLMFQJ-UHFFFAOYSA-N
MW505.67 g/mol
LogP2.25
Rot. Bonds9

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

N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide (PubChem CID 142588365) has the molecular formula C27H39N9O and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide
PubChem CID142588365
Molecular FormulaC27H39N9O
Molecular Weight505.67 g/mol
Exact Mass505.33
IUPAC NameN-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NC(=O)c4ccccc4)nc32)CC1
InChIInChI=1S/C27H39N9O/c1-3-32-13-15-34(16-14-32)11-8-12-36-21-28-23-24(35-19-17-33(4-2)18-20-35)29-27(30-25(23)36)31-26(37)22-9-6-5-7-10-22/h5-7,9-10,21H,3-4,8,11-20H2,1-2H3,(H,29,30,31,37)
InChIKeyFFQVBAFMKLMFQJ-UHFFFAOYSA-N
XLogP2.25
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide?
The IUPAC name of N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide (CID 142588365) is N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide.
What is the SMILES notation for N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide?
The canonical SMILES for N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide is CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NC(=O)c4ccccc4)nc32)CC1.
What is the InChIKey of N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide?
The InChIKey is FFQVBAFMKLMFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N9O/c1-3-32-13-15-34(16-14-32)11-8-12-36-21-28-23-24(35-19-17-33(4-2)18-20-35)29-27(30-25(23)36)31-26(37)22-9-6-5-7-10-22/h5-7,9-10,21H,3-4,8,11-20H2,1-2H3,(H,29,30,31,37).
What are the key properties of N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide?
N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide has a molecular weight of 505.67 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide is sourced from PubChem (CID 142588365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).