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

C20H12F6N6O — CID 51000641

IUPACN-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESFc1nc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c(F)c(C(F)(F)F)c1F
InChIInChI=1S/C20H12F6N6O/c21-13-12(20(24,25)26)14(22)19(32-16(13)23)33-11-3-1-10(2-4-11)5-6-28-17-15-18(31-9-30-17)29-8-7-27-15/h1-4,7-9H,5-6H2,(H,28,29,30,31)
InChIKeyWQGNVXRAMWZMAV-UHFFFAOYSA-N
MW466.35 g/mol
LogP4.70
Rot. Bonds6

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

N-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (PubChem CID 51000641) has the molecular formula C20H12F6N6O and a molecular weight of 466.35 g/mol. Its IUPAC name is N-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
PubChem CID51000641
Molecular FormulaC20H12F6N6O
Molecular Weight466.35 g/mol
Exact Mass466.10
IUPAC NameN-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESFc1nc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c(F)c(C(F)(F)F)c1F
InChIInChI=1S/C20H12F6N6O/c21-13-12(20(24,25)26)14(22)19(32-16(13)23)33-11-3-1-10(2-4-11)5-6-28-17-15-18(31-9-30-17)29-8-7-27-15/h1-4,7-9H,5-6H2,(H,28,29,30,31)
InChIKeyWQGNVXRAMWZMAV-UHFFFAOYSA-N
XLogP4.70
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.70
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-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (CID 51000641) is N-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is Fc1nc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c(F)c(C(F)(F)F)c1F.
What is the InChIKey of N-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The InChIKey is WQGNVXRAMWZMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N6O/c21-13-12(20(24,25)26)14(22)19(32-16(13)23)33-11-3-1-10(2-4-11)5-6-28-17-15-18(31-9-30-17)29-8-7-27-15/h1-4,7-9H,5-6H2,(H,28,29,30,31).
What are the key properties of N-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
N-[2-[4-[[3,5,6-trifluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine has a molecular weight of 466.35 g/mol, XLogP of 4.70, 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-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 51000641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).