N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine

C32H46N8 — CID 171470095

IUPACN'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)CCCNc1cc(-c2ccc(N3CCNCC3)cc2)nc(-c2ccc(N3CCNCC3)cc2)c1
InChIInChI=1S/C32H46N8/c1-38(18-2-12-33)19-3-13-36-28-24-31(26-4-8-29(9-5-26)39-20-14-34-15-21-39)37-32(25-28)27-6-10-30(11-7-27)40-22-16-35-17-23-40/h4-11,24-25,34-35H,2-3,12-23,33H2,1H3,(H,36,37)
InChIKeyAMTVGFVYAYFGNY-UHFFFAOYSA-N
MW542.78 g/mol
LogP3.32
Rot. Bonds12

About N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine

N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine (PubChem CID 171470095) has the molecular formula C32H46N8 and a molecular weight of 542.78 g/mol. Its IUPAC name is N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine
PubChem CID171470095
Molecular FormulaC32H46N8
Molecular Weight542.78 g/mol
Exact Mass542.38
IUPAC NameN'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)CCCNc1cc(-c2ccc(N3CCNCC3)cc2)nc(-c2ccc(N3CCNCC3)cc2)c1
InChIInChI=1S/C32H46N8/c1-38(18-2-12-33)19-3-13-36-28-24-31(26-4-8-29(9-5-26)39-20-14-34-15-21-39)37-32(25-28)27-6-10-30(11-7-27)40-22-16-35-17-23-40/h4-11,24-25,34-35H,2-3,12-23,33H2,1H3,(H,36,37)
InChIKeyAMTVGFVYAYFGNY-UHFFFAOYSA-N
XLogP3.32
TPSA84.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.78
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 175736475
N-methyl-N'-[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]propane-1,3-diamine
CID 156642138
2,4-dimethyl-6-(4-piperazin-1-ylphenyl)pyrimidine
CID 82487680
N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine
CID 166485360
6-methyl-4-(4-piperazin-1-ylphenyl)-1H-pyrimidin-2-one
CID 96667655
N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine
CID 59230134
2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine
CID 146566089
N'-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]butane-1,4-diamine
CID 83955073
2-methyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazole
CID 58985190
4-methyl-6-(4-piperazin-1-ylphenyl)pyrimidine
CID 82482056
1-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]piperazine;ethane
CID 145146069
2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine
CID 171470186

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine (CID 171470095) is N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine is CN(CCCN)CCCNc1cc(-c2ccc(N3CCNCC3)cc2)nc(-c2ccc(N3CCNCC3)cc2)c1.
What is the InChIKey of N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine?
The InChIKey is AMTVGFVYAYFGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N8/c1-38(18-2-12-33)19-3-13-36-28-24-31(26-4-8-29(9-5-26)39-20-14-34-15-21-39)37-32(25-28)27-6-10-30(11-7-27)40-22-16-35-17-23-40/h4-11,24-25,34-35H,2-3,12-23,33H2,1H3,(H,36,37).
What are the key properties of N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine?
N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine has a molecular weight of 542.78 g/mol, XLogP of 3.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 171470095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).