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

C21H17F3N6O2 — CID 51000557

IUPACN-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESCOc1cc(C(F)(F)F)cc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)n1
InChIInChI=1S/C21H17F3N6O2/c1-31-16-10-14(21(22,23)24)11-17(30-16)32-15-4-2-13(3-5-15)6-7-26-19-18-20(29-12-28-19)27-9-8-25-18/h2-5,8-12H,6-7H2,1H3,(H,26,27,28,29)
InChIKeyYKZAQINGQIQSNK-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.29
Rot. Bonds7

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

N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (PubChem CID 51000557) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
PubChem CID51000557
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC NameN-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESCOc1cc(C(F)(F)F)cc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)n1
InChIInChI=1S/C21H17F3N6O2/c1-31-16-10-14(21(22,23)24)11-17(30-16)32-15-4-2-13(3-5-15)6-7-26-19-18-20(29-12-28-19)27-9-8-25-18/h2-5,8-12H,6-7H2,1H3,(H,26,27,28,29)
InChIKeyYKZAQINGQIQSNK-UHFFFAOYSA-N
XLogP4.29
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (CID 51000557) is N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is COc1cc(C(F)(F)F)cc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)n1.
What is the InChIKey of N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The InChIKey is YKZAQINGQIQSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-31-16-10-14(21(22,23)24)11-17(30-16)32-15-4-2-13(3-5-15)6-7-26-19-18-20(29-12-28-19)27-9-8-25-18/h2-5,8-12H,6-7H2,1H3,(H,26,27,28,29).
What are the key properties of N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine has a molecular weight of 442.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 51000557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).