N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine

C26H39N9O — CID 86577220

IUPACN'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine
SMILESCN1CCN(c2ccnc3nc(CN(CCCCN)Cc4ncccc4N4CCOCC4)[nH]c23)CC1
InChIInChI=1S/C26H39N9O/c1-32-11-13-34(14-12-32)23-6-9-29-26-25(23)30-24(31-26)20-33(10-3-2-7-27)19-21-22(5-4-8-28-21)35-15-17-36-18-16-35/h4-6,8-9H,2-3,7,10-20,27H2,1H3,(H,29,30,31)
InChIKeyMVGDPXZKEVIIOX-UHFFFAOYSA-N
MW493.66 g/mol
LogP1.68
Rot. Bonds10

About N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine

N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine (PubChem CID 86577220) has the molecular formula C26H39N9O and a molecular weight of 493.66 g/mol. Its IUPAC name is N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine
PubChem CID86577220
Molecular FormulaC26H39N9O
Molecular Weight493.66 g/mol
Exact Mass493.33
IUPAC NameN'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine
SMILESCN1CCN(c2ccnc3nc(CN(CCCCN)Cc4ncccc4N4CCOCC4)[nH]c23)CC1
InChIInChI=1S/C26H39N9O/c1-32-11-13-34(14-12-32)23-6-9-29-26-25(23)30-24(31-26)20-33(10-3-2-7-27)19-21-22(5-4-8-28-21)35-15-17-36-18-16-35/h4-6,8-9H,2-3,7,10-20,27H2,1H3,(H,29,30,31)
InChIKeyMVGDPXZKEVIIOX-UHFFFAOYSA-N
XLogP1.68
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine (CID 86577220) is N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine is CN1CCN(c2ccnc3nc(CN(CCCCN)Cc4ncccc4N4CCOCC4)[nH]c23)CC1.
What is the InChIKey of N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine?
The InChIKey is MVGDPXZKEVIIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N9O/c1-32-11-13-34(14-12-32)23-6-9-29-26-25(23)30-24(31-26)20-33(10-3-2-7-27)19-21-22(5-4-8-28-21)35-15-17-36-18-16-35/h4-6,8-9H,2-3,7,10-20,27H2,1H3,(H,29,30,31).
What are the key properties of N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine?
N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine has a molecular weight of 493.66 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholin-4-yl-2-pyridinyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 86577220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).