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

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

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Related Compounds

Buparlisib
CID 16654980
1-(4-(4-(3-Oxa-8-azabicyclo(3.2.1)octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46947264
Pqr620
CID 121334520
(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine
CID 121334433
Pqr626
CID 121334440
4-(difluoromethyl)-5-[4-(3,3-dimethylmorpholin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine
CID 121334501
2-morpholino-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783403
2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783656
5-(4,6-Dimorpholin-4-ylpyrimidin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 25009673
CID 58507929
CID 58507929
5-[4-[(3R)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 58508043
CID 58508110
CID 58508110

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).