5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide

C51H67BClF4N15O6 — CID 159708992

About 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide

5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide (PubChem CID 159708992) has the molecular formula C51H67BClF4N15O6 and a molecular weight of 1108.45 g/mol. Its IUPAC name is 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide
• PubChem CID: 159708992
• Molecular Formula: C51H67BClF4N15O6
• Molecular Weight: 1108.45 g/mol
• Exact Mass: 1107.51
• IUPAC Name: 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)/C=N/c1cc(C(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1nc(N2C3CCC2COC3)nc(N2C3CCC2COC3)n1.Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
• InChI: InChI=1S/C21H25F2N7O2.C15H22BF2N3O2.C15H20ClN5O2/c22-18(23)15-5-17(24)25-6-16(15)19-26-20(29-11-1-2-12(29)8-31-7-11)28-21(27-19)30-13-3-4-14(30)10-32-9-13;1-14(2)15(3,4)23-16(22-14)11-8-19-12(20-9-21(5)6)7-10(11)13(17)18;16-13-17-14(20-9-1-2-10(20)6-22-5-9)19-15(18-13)21-11-3-4-12(21)8-23-7-11/h5-6,11-14,18H,1-4,7-10H2,(H2,24,25);7-9,13H,1-6H3;9-12H,1-8H2/b;20-9+
• InChIKey: MYOYPTGHDINNTA-YTXUNRBMSA-N
• XLogP: 5.99
• TPSA: 213.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.45
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

The IUPAC name of 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide (CID 159708992) is 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

The canonical SMILES for 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1cc(C(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1nc(N2C3CCC2COC3)nc(N2C3CCC2COC3)n1.Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1.

What is the InChIKey of 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

The InChIKey is MYOYPTGHDINNTA-YTXUNRBMSA-N. The full InChI is InChI=1S/C21H25F2N7O2.C15H22BF2N3O2.C15H20ClN5O2/c22-18(23)15-5-17(24)25-6-16(15)19-26-20(29-11-1-2-12(29)8-31-7-11)28-21(27-19)30-13-3-4-14(30)10-32-9-13;1-14(2)15(3,4)23-16(22-14)11-8-19-12(20-9-21(5)6)7-10(11)13(17)18;16-13-17-14(20-9-1-2-10(20)6-22-5-9)19-15(18-13)21-11-3-4-12(21)8-23-7-11/h5-6,11-14,18H,1-4,7-10H2,(H2,24,25);7-9,13H,1-6H3;9-12H,1-8H2/b;20-9+;.

What are the key properties of 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide has a molecular weight of 1108.45 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine;8-[4-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 159708992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).