5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C80H82F4N28O5 — CID 158473520

About 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 158473520) has the molecular formula C80H82F4N28O5 and a molecular weight of 1591.72 g/mol. Its IUPAC name is 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 158473520
• Molecular Formula: C80H82F4N28O5
• Molecular Weight: 1591.72 g/mol
• Exact Mass: 1590.70
• IUPAC Name: 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)cc12.CC1=CCc2ncc(-c3nc(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5)cc21.CN(C)c1nc(-c2cnc3[nH]cc(C#N)c3c2)nc2c1nc1n2CCCOC1.Nc1ncc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCCOC4)cc1OC(F)F
• InChI: InChI=1S/C21H20F2N6O.C20H21F2N7O2.C20H23N7O.C19H18N8O/c1-12-2-3-15-14(12)8-13(9-24-15)18-26-19(28-5-4-21(22,23)11-28)17-20(27-18)29-6-7-30-10-16(29)25-17;21-20(22)31-13-6-11(7-24-16(13)23)17-26-18-15(25-14-9-30-3-1-2-28(14)18)19(27-17)29-8-10-4-12(29)5-10;1-20(2)18-25-16-15(26(18)3-4-28-20)7-14(12-8-22-19(21)23-9-12)24-17(16)27-10-11-5-13(27)6-11;1-26(2)18-15-19(27-4-3-5-28-10-14(27)23-15)25-16(24-18)11-6-13-12(7-20)9-22-17(13)21-8-11/h2,8-9H,3-7,10-11H2,1H3;6-7,10,12,20H,1-5,8-9H2,(H2,23,24);7-9,11,13H,3-6,10H2,1-2H3,(H2,21,22,23);6,8-9H,3-5,10H2,1-2H3,(H,21,22)
• InChIKey: HGQJJWIYHJUWJL-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 376.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.72
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 158473520) is 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)cc12.CC1=CCc2ncc(-c3nc(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5)cc21.CN(C)c1nc(-c2cnc3[nH]cc(C#N)c3c2)nc2c1nc1n2CCCOC1.Nc1ncc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCCOC4)cc1OC(F)F.

What is the InChIKey of 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is HGQJJWIYHJUWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O.C20H21F2N7O2.C20H23N7O.C19H18N8O/c1-12-2-3-15-14(12)8-13(9-24-15)18-26-19(28-5-4-21(22,23)11-28)17-20(27-18)29-6-7-30-10-16(29)25-17;21-20(22)31-13-6-11(7-24-16(13)23)17-26-18-15(25-14-9-30-3-1-2-28(14)18)19(27-17)29-8-10-4-12(29)5-10;1-20(2)18-25-16-15(26(18)3-4-28-20)7-14(12-8-22-19(21)23-9-12)24-17(16)27-10-11-5-13(27)6-11;1-26(2)18-15-19(27-4-3-5-28-10-14(27)23-15)25-16(24-18)11-6-13-12(7-20)9-22-17(13)21-8-11/h2,8-9H,3-7,10-11H2,1H3;6-7,10,12,20H,1-5,8-9H2,(H2,23,24);7-9,11,13H,3-6,10H2,1-2H3,(H2,21,22,23);6,8-9H,3-5,10H2,1-2H3,(H,21,22).

What are the key properties of 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 1591.72 g/mol, XLogP of 10.38, 10 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-3-(difluoromethoxy)pyridin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine;5-[4-(dimethylamino)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 158473520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).