N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine

C36H38F2N6O — CID 69033330

IUPACN'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine
SMILESFc1ccc(CN(CCNCc2ccc(CNc3ccc(Oc4ccccn4)nc3)cc2)CCNCc2cccc(F)c2)cc1
InChIInChI=1S/C36H38F2N6O/c37-32-13-11-30(12-14-32)27-44(21-19-40-24-31-4-3-5-33(38)22-31)20-18-39-23-28-7-9-29(10-8-28)25-42-34-15-16-36(43-26-34)45-35-6-1-2-17-41-35/h1-17,22,26,39-40,42H,18-21,23-25,27H2
InChIKeyDVMQALWWJZBENH-UHFFFAOYSA-N
MW608.74 g/mol
LogP6.54
Rot. Bonds17

About N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine

N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 69033330) has the molecular formula C36H38F2N6O and a molecular weight of 608.74 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine
PubChem CID69033330
Molecular FormulaC36H38F2N6O
Molecular Weight608.74 g/mol
Exact Mass608.31
IUPAC NameN'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine
SMILESFc1ccc(CN(CCNCc2ccc(CNc3ccc(Oc4ccccn4)nc3)cc2)CCNCc2cccc(F)c2)cc1
InChIInChI=1S/C36H38F2N6O/c37-32-13-11-30(12-14-32)27-44(21-19-40-24-31-4-3-5-33(38)22-31)20-18-39-23-28-7-9-29(10-8-28)25-42-34-15-16-36(43-26-34)45-35-6-1-2-17-41-35/h1-17,22,26,39-40,42H,18-21,23-25,27H2
InChIKeyDVMQALWWJZBENH-UHFFFAOYSA-N
XLogP6.54
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine (CID 69033330) is N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine is Fc1ccc(CN(CCNCc2ccc(CNc3ccc(Oc4ccccn4)nc3)cc2)CCNCc2cccc(F)c2)cc1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is DVMQALWWJZBENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O/c37-32-13-11-30(12-14-32)27-44(21-19-40-24-31-4-3-5-33(38)22-31)20-18-39-23-28-7-9-29(10-8-28)25-42-34-15-16-36(43-26-34)45-35-6-1-2-17-41-35/h1-17,22,26,39-40,42H,18-21,23-25,27H2.
What are the key properties of N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine?
N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 608.74 g/mol, XLogP of 6.54, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N'-[2-[(3-fluorophenyl)methylamino]ethyl]-N-[[4-[[(6-pyridin-2-yloxy-3-pyridinyl)amino]methyl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 69033330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).