N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine

C19H13F3N6O — CID 58174056

IUPACN-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
SMILESFc1cc(F)c(Oc2ccc(CCNc3ncnc4nccnc34)cc2)nc1F
InChIInChI=1S/C19H13F3N6O/c20-13-9-14(21)19(28-16(13)22)29-12-3-1-11(2-4-12)5-6-24-17-15-18(27-10-26-17)25-8-7-23-15/h1-4,7-10H,5-6H2,(H,24,25,26,27)
InChIKeyDKGUGSZWITVZOW-UHFFFAOYSA-N
MW398.35 g/mol
LogP3.68
Rot. Bonds6

About N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine

N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine (PubChem CID 58174056) has the molecular formula C19H13F3N6O and a molecular weight of 398.35 g/mol. Its IUPAC name is N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
PubChem CID58174056
Molecular FormulaC19H13F3N6O
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC NameN-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
SMILESFc1cc(F)c(Oc2ccc(CCNc3ncnc4nccnc34)cc2)nc1F
InChIInChI=1S/C19H13F3N6O/c20-13-9-14(21)19(28-16(13)22)29-12-3-1-11(2-4-12)5-6-24-17-15-18(27-10-26-17)25-8-7-23-15/h1-4,7-10H,5-6H2,(H,24,25,26,27)
InChIKeyDKGUGSZWITVZOW-UHFFFAOYSA-N
XLogP3.68
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.68
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-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine (CID 58174056) is N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine is Fc1cc(F)c(Oc2ccc(CCNc3ncnc4nccnc34)cc2)nc1F.
What is the InChIKey of N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine?
The InChIKey is DKGUGSZWITVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O/c20-13-9-14(21)19(28-16(13)22)29-12-3-1-11(2-4-12)5-6-24-17-15-18(27-10-26-17)25-8-7-23-15/h1-4,7-10H,5-6H2,(H,24,25,26,27).
What are the key properties of N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine?
N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine has a molecular weight of 398.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 58174056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).