5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

C20H21F3N6O2 — CID 118876455

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4OC[C@H]3C4F)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIInChI=1S/C20H21F3N6O2/c21-17-13-8-30-15(17)7-29(13)16-4-12(10-3-14(31-19(22)23)18(24)25-5-10)26-20(27-16)28-6-9-1-11(28)2-9/h3-5,9,11,13,15,17,19H,1-2,6-8H2,(H2,24,25)/t9?,11?,13-,15-,17?/m0/s1
InChIKeyCGJLGCJLWGJKLI-XHSRWNRTSA-N
MW434.42 g/mol
LogP2.25
Rot. Bonds5

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 118876455) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID118876455
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4OC[C@H]3C4F)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIInChI=1S/C20H21F3N6O2/c21-17-13-8-30-15(17)7-29(13)16-4-12(10-3-14(31-19(22)23)18(24)25-5-10)26-20(27-16)28-6-9-1-11(28)2-9/h3-5,9,11,13,15,17,19H,1-2,6-8H2,(H2,24,25)/t9?,11?,13-,15-,17?/m0/s1
InChIKeyCGJLGCJLWGJKLI-XHSRWNRTSA-N
XLogP2.25
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 118876455) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4OC[C@H]3C4F)nc(N3CC4CC3C4)n2)cc1OC(F)F.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is CGJLGCJLWGJKLI-XHSRWNRTSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c21-17-13-8-30-15(17)7-29(13)16-4-12(10-3-14(31-19(22)23)18(24)25-5-10)26-20(27-16)28-6-9-1-11(28)2-9/h3-5,9,11,13,15,17,19H,1-2,6-8H2,(H2,24,25)/t9?,11?,13-,15-,17?/m0/s1.
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 434.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 118876455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).