N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine

C20H14ClF3N6O — CID 58174237

IUPACN-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESFC(F)(F)c1cc(Cl)nc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c1
InChIInChI=1S/C20H14ClF3N6O/c21-15-9-13(20(22,23)24)10-16(30-15)31-14-3-1-12(2-4-14)5-6-26-18-17-19(29-11-28-18)27-8-7-25-17/h1-4,7-11H,5-6H2,(H,26,27,28,29)
InChIKeyIZVJVDLHJBBPTR-UHFFFAOYSA-N
MW446.82 g/mol
LogP4.93
Rot. Bonds6

About N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine

N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (PubChem CID 58174237) has the molecular formula C20H14ClF3N6O and a molecular weight of 446.82 g/mol. Its IUPAC name is N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
PubChem CID58174237
Molecular FormulaC20H14ClF3N6O
Molecular Weight446.82 g/mol
Exact Mass446.09
IUPAC NameN-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESFC(F)(F)c1cc(Cl)nc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c1
InChIInChI=1S/C20H14ClF3N6O/c21-15-9-13(20(22,23)24)10-16(30-15)31-14-3-1-12(2-4-14)5-6-26-18-17-19(29-11-28-18)27-8-7-25-17/h1-4,7-11H,5-6H2,(H,26,27,28,29)
InChIKeyIZVJVDLHJBBPTR-UHFFFAOYSA-N
XLogP4.93
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (CID 58174237) is N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is FC(F)(F)c1cc(Cl)nc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c1.
What is the InChIKey of N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The InChIKey is IZVJVDLHJBBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O/c21-15-9-13(20(22,23)24)10-16(30-15)31-14-3-1-12(2-4-14)5-6-26-18-17-19(29-11-28-18)27-8-7-25-17/h1-4,7-11H,5-6H2,(H,26,27,28,29).
What are the key properties of N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine has a molecular weight of 446.82 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 58174237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).