4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine

C20H24F4N6O2 — CID 134505919

IUPAC4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine
SMILESCCCN(CCF)c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2CC3OCC2C3F)n1
InChIInChI=1S/C20H24F4N6O2/c1-2-4-29(5-3-21)20-27-12(11-6-14(32-19(23)24)18(25)26-8-11)7-16(28-20)30-9-15-17(22)13(30)10-31-15/h6-8,13,15,17,19H,2-5,9-10H2,1H3,(H2,25,26)
InChIKeyLNGLSBZCQLXYHO-UHFFFAOYSA-N
MW456.44 g/mol
LogP2.83
Rot. Bonds9

About 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine

4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine (PubChem CID 134505919) has the molecular formula C20H24F4N6O2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine
PubChem CID134505919
Molecular FormulaC20H24F4N6O2
Molecular Weight456.44 g/mol
Exact Mass456.19
IUPAC Name4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine
SMILESCCCN(CCF)c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2CC3OCC2C3F)n1
InChIInChI=1S/C20H24F4N6O2/c1-2-4-29(5-3-21)20-27-12(11-6-14(32-19(23)24)18(25)26-8-11)7-16(28-20)30-9-15-17(22)13(30)10-31-15/h6-8,13,15,17,19H,2-5,9-10H2,1H3,(H2,25,26)
InChIKeyLNGLSBZCQLXYHO-UHFFFAOYSA-N
XLogP2.83
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine?
The IUPAC name of 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine (CID 134505919) is 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine is CCCN(CCF)c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2CC3OCC2C3F)n1.
What is the InChIKey of 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine?
The InChIKey is LNGLSBZCQLXYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N6O2/c1-2-4-29(5-3-21)20-27-12(11-6-14(32-19(23)24)18(25)26-8-11)7-16(28-20)30-9-15-17(22)13(30)10-31-15/h6-8,13,15,17,19H,2-5,9-10H2,1H3,(H2,25,26).
What are the key properties of 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine?
4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine has a molecular weight of 456.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(2-fluoroethyl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-propylpyrimidin-2-amine is sourced from PubChem (CID 134505919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).