5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

C20H22F2N6O2 — CID 118876401

About 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 118876401) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
• PubChem CID: 118876401
• Molecular Formula: C20H22F2N6O2
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.18
• IUPAC Name: 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
• SMILES: Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H]4C[C@H]43)n2)cc1OC(F)F
• InChI: InChI=1S/C20H22F2N6O2/c21-19(22)30-16-4-11(7-24-18(16)23)14-6-17(28-8-13-5-12(28)9-29-13)26-20(25-14)27-2-1-10-3-15(10)27/h4,6-7,10,12-13,15,19H,1-3,5,8-9H2,(H2,23,24)/t10-,12-,13-,15+/m0/s1
• InChIKey: FHDQWHKSZDOHCU-GZCFXPHUSA-N
• XLogP: 2.30
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?

The IUPAC name of 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 118876401) is 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-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-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?

The canonical SMILES for 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H]4C[C@H]43)n2)cc1OC(F)F.

What is the InChIKey of 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?

The InChIKey is FHDQWHKSZDOHCU-GZCFXPHUSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c21-19(22)30-16-4-11(7-24-18(16)23)14-6-17(28-8-13-5-12(28)9-29-13)26-20(25-14)27-2-1-10-3-15(10)27/h4,6-7,10,12-13,15,19H,1-3,5,8-9H2,(H2,23,24)/t10-,12-,13-,15+/m0/s1.

What are the key properties of 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?

5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 416.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 118876401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).