N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine

C19H16F3N7O — CID 155206681

IUPACN'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine
SMILESFC(F)(F)c1ccc(CNCNc2ccc(Oc3ncnc4nc[nH]c34)cc2)cn1
InChIInChI=1S/C19H16F3N7O/c20-19(21,22)15-6-1-12(8-24-15)7-23-9-25-13-2-4-14(5-3-13)30-18-16-17(27-10-26-16)28-11-29-18/h1-6,8,10-11,23,25H,7,9H2,(H,26,27,28,29)
InChIKeyLMAKWAGIDUGQLP-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.72
Rot. Bonds7

About N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine

N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine (PubChem CID 155206681) has the molecular formula C19H16F3N7O and a molecular weight of 415.38 g/mol. Its IUPAC name is N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine.

Molecular Properties

Compound NameN'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine
PubChem CID155206681
Molecular FormulaC19H16F3N7O
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC NameN'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine
SMILESFC(F)(F)c1ccc(CNCNc2ccc(Oc3ncnc4nc[nH]c34)cc2)cn1
InChIInChI=1S/C19H16F3N7O/c20-19(21,22)15-6-1-12(8-24-15)7-23-9-25-13-2-4-14(5-3-13)30-18-16-17(27-10-26-16)28-11-29-18/h1-6,8,10-11,23,25H,7,9H2,(H,26,27,28,29)
InChIKeyLMAKWAGIDUGQLP-UHFFFAOYSA-N
XLogP3.72
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine?
The IUPAC name of N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine (CID 155206681) is N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine.
What is the SMILES notation for N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine?
The canonical SMILES for N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine is FC(F)(F)c1ccc(CNCNc2ccc(Oc3ncnc4nc[nH]c34)cc2)cn1.
What is the InChIKey of N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine?
The InChIKey is LMAKWAGIDUGQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O/c20-19(21,22)15-6-1-12(8-24-15)7-23-9-25-13-2-4-14(5-3-13)30-18-16-17(27-10-26-16)28-11-29-18/h1-6,8,10-11,23,25H,7,9H2,(H,26,27,28,29).
What are the key properties of N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine?
N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine has a molecular weight of 415.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine is sourced from PubChem (CID 155206681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).