N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine

C23H20FN5O — CID 118249362

IUPACN-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2cc(-c3cncc(C(C)Oc4ccccc4F)c3)ccn2)n1
InChIInChI=1S/C23H20FN5O/c1-15(30-21-6-4-3-5-20(21)24)18-11-19(14-25-13-18)17-7-9-27-23(12-17)29-22-8-10-26-16(2)28-22/h3-15H,1-2H3,(H,26,27,28,29)
InChIKeyMLUKYOYSQNQWAO-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.26
Rot. Bonds6

About N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine

N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 118249362) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
PubChem CID118249362
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC NameN-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2cc(-c3cncc(C(C)Oc4ccccc4F)c3)ccn2)n1
InChIInChI=1S/C23H20FN5O/c1-15(30-21-6-4-3-5-20(21)24)18-11-19(14-25-13-18)17-7-9-27-23(12-17)29-22-8-10-26-16(2)28-22/h3-15H,1-2H3,(H,26,27,28,29)
InChIKeyMLUKYOYSQNQWAO-UHFFFAOYSA-N
XLogP5.26
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine (CID 118249362) is N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine is Cc1nccc(Nc2cc(-c3cncc(C(C)Oc4ccccc4F)c3)ccn2)n1.
What is the InChIKey of N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The InChIKey is MLUKYOYSQNQWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-15(30-21-6-4-3-5-20(21)24)18-11-19(14-25-13-18)17-7-9-27-23(12-17)29-22-8-10-26-16(2)28-22/h3-15H,1-2H3,(H,26,27,28,29).
What are the key properties of N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 401.45 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[1-(2-fluorophenoxy)ethyl]-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 118249362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).