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

C21H14F6N6O — CID 58174115

IUPACN-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESFC(F)(F)c1ccnc(Oc2ccc(CCNc3ncnc4nccnc34)cc2C(F)(F)F)c1
InChIInChI=1S/C21H14F6N6O/c22-20(23,24)13-4-6-28-16(10-13)34-15-2-1-12(9-14(15)21(25,26)27)3-5-30-18-17-19(33-11-32-18)31-8-7-29-17/h1-2,4,6-11H,3,5H2,(H,30,31,32,33)
InChIKeyFZXUOLUNEWPWPN-UHFFFAOYSA-N
MW480.37 g/mol
LogP5.30
Rot. Bonds6

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

N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (PubChem CID 58174115) has the molecular formula C21H14F6N6O and a molecular weight of 480.37 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
PubChem CID58174115
Molecular FormulaC21H14F6N6O
Molecular Weight480.37 g/mol
Exact Mass480.11
IUPAC NameN-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESFC(F)(F)c1ccnc(Oc2ccc(CCNc3ncnc4nccnc34)cc2C(F)(F)F)c1
InChIInChI=1S/C21H14F6N6O/c22-20(23,24)13-4-6-28-16(10-13)34-15-2-1-12(9-14(15)21(25,26)27)3-5-30-18-17-19(33-11-32-18)31-8-7-29-17/h1-2,4,6-11H,3,5H2,(H,30,31,32,33)
InChIKeyFZXUOLUNEWPWPN-UHFFFAOYSA-N
XLogP5.30
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (CID 58174115) is N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is FC(F)(F)c1ccnc(Oc2ccc(CCNc3ncnc4nccnc34)cc2C(F)(F)F)c1.
What is the InChIKey of N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The InChIKey is FZXUOLUNEWPWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N6O/c22-20(23,24)13-4-6-28-16(10-13)34-15-2-1-12(9-14(15)21(25,26)27)3-5-30-18-17-19(33-11-32-18)31-8-7-29-17/h1-2,4,6-11H,3,5H2,(H,30,31,32,33).
What are the key properties of N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine has a molecular weight of 480.37 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 58174115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).