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

C21H25F2N5O2 — CID 123236688

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

3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 123236688) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine
• PubChem CID: 123236688
• Molecular Formula: C21H25F2N5O2
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.20
• IUPAC Name: 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine
• SMILES: CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(C2C3CN(C4CCOC4)CC32)n1
• InChI: InChI=1S/C21H25F2N5O2/c1-2-18-26-15(11-5-17(30-21(22)23)20(24)25-7-11)6-16(27-18)19-13-8-28(9-14(13)19)12-3-4-29-10-12/h5-7,12-14,19,21H,2-4,8-10H2,1H3,(H2,24,25)
• InChIKey: QTIPCEBKBHFQIU-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 86.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine?

The IUPAC name of 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine (CID 123236688) is 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine.

What is the SMILES notation for 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine?

The canonical SMILES for 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine is CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(C2C3CN(C4CCOC4)CC32)n1.

What is the InChIKey of 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine?

The InChIKey is QTIPCEBKBHFQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-2-18-26-15(11-5-17(30-21(22)23)20(24)25-7-11)6-16(27-18)19-13-8-28(9-14(13)19)12-3-4-29-10-12/h5-7,12-14,19,21H,2-4,8-10H2,1H3,(H2,24,25).

What are the key properties of 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine?

3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 417.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 123236688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).