5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine

C22H26F2N6O2 — CID 121334481

IUPAC5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)F)c(-c2cc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
InChIInChI=1S/C22H26F2N6O2/c23-21(24)16-5-19(25)26-7-17(16)18-6-20(29-12-1-2-13(29)9-31-8-12)28-22(27-18)30-14-3-4-15(30)11-32-10-14/h5-7,12-15,21H,1-4,8-11H2,(H2,25,26)
InChIKeyLUIGGHXGLHLGHT-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.79
Rot. Bonds4

About 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine

5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine (PubChem CID 121334481) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine
PubChem CID121334481
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)F)c(-c2cc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
InChIInChI=1S/C22H26F2N6O2/c23-21(24)16-5-19(25)26-7-17(16)18-6-20(29-12-1-2-13(29)9-31-8-12)28-22(27-18)30-14-3-4-15(30)11-32-10-14/h5-7,12-15,21H,1-4,8-11H2,(H2,25,26)
InChIKeyLUIGGHXGLHLGHT-UHFFFAOYSA-N
XLogP2.79
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine (CID 121334481) is 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine is Nc1cc(C(F)F)c(-c2cc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1.
What is the InChIKey of 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine?
The InChIKey is LUIGGHXGLHLGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c23-21(24)16-5-19(25)26-7-17(16)18-6-20(29-12-1-2-13(29)9-31-8-12)28-22(27-18)30-14-3-4-15(30)11-32-10-14/h5-7,12-15,21H,1-4,8-11H2,(H2,25,26).
What are the key properties of 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine?
5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine has a molecular weight of 444.49 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]-4-(difluoromethyl)pyridin-2-amine is sourced from PubChem (CID 121334481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).