5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

C20H22F2N6O — CID 86303386

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3CC4CC4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIInChI=1S/C20H22F2N6O/c21-19(22)29-16-4-11(6-24-18(16)23)15-5-17(27-8-12-3-13(12)9-27)26-20(25-15)28-7-10-1-14(28)2-10/h4-6,10,12-14,19H,1-3,7-9H2,(H2,23,24)
InChIKeyTWDABEJSRHDNBG-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.78
Rot. Bonds5

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 86303386) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID86303386
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3CC4CC4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIInChI=1S/C20H22F2N6O/c21-19(22)29-16-4-11(6-24-18(16)23)15-5-17(27-8-12-3-13(12)9-27)26-20(25-15)28-7-10-1-14(28)2-10/h4-6,10,12-14,19H,1-3,7-9H2,(H2,23,24)
InChIKeyTWDABEJSRHDNBG-UHFFFAOYSA-N
XLogP2.78
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 86303386) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(N3CC4CC4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is TWDABEJSRHDNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c21-19(22)29-16-4-11(6-24-18(16)23)15-5-17(27-8-12-3-13(12)9-27)26-20(25-15)28-7-10-1-14(28)2-10/h4-6,10,12-14,19H,1-3,7-9H2,(H2,23,24).
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 400.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 86303386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).