5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile

C100H114F3N39O6 — CID 159714821

About 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile

5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile (PubChem CID 159714821) has the molecular formula C100H114F3N39O6 and a molecular weight of 2015.27 g/mol. Its IUPAC name is 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile
• PubChem CID: 159714821
• Molecular Formula: C100H114F3N39O6
• Molecular Weight: 2015.27 g/mol
• Exact Mass: 2013.98
• IUPAC Name: 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile
• SMILES: CC1(C)CN(c2nc(-c3cnc(N)nc3)nc3c2nc2n3CCOC2(C)C)C1.CC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4nc[nH]c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(F)c3)nc12.CCC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.Nc1ncc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCOCC4)cn1
• InChI: InChI=1S/C23H29F2N7O2.C20H22FN7O.C20H19N9O.C19H24N8O.C18H20N8O/c1-5-13(2)34-15-10-14(11-27-17(15)26)18-29-19(31-7-6-23(24,25)12-31)16-20(30-18)32-8-9-33-22(3,4)21(32)28-16;1-20(2)19-24-14-17(27(19)3-4-29-20)25-16(11-7-13(21)15(22)23-8-11)26-18(14)28-9-10-5-12(28)6-10;1-20(2)19-25-14-17(28-8-11(6-21)9-28)26-15(27-18(14)29(19)3-4-30-20)12-5-13-16(22-7-12)24-10-23-13;1-18(2)9-26(10-18)14-12-15(27-5-6-28-19(3,4)16(27)23-12)25-13(24-14)11-7-21-17(20)22-8-11;19-18-20-7-11(8-21-18)15-23-16-14(22-13-1-3-27-4-2-25(13)16)17(24-15)26-9-10-5-12(26)6-10/h10-11,13H,5-9,12H2,1-4H3,(H2,26,27);7-8,10,12H,3-6,9H2,1-2H3,(H2,22,23);5,7,10-11H,3-4,8-9H2,1-2H3,(H,22,23,24);7-8H,5-6,9-10H2,1-4H3,(H2,20,21,22);7-8,10,12H,1-6,9H2,(H2,19,20,21)
• InChIKey: MZHIGRDUPMGRGG-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 536.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 13
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.27
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?

The IUPAC name of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile (CID 159714821) is 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile.

What is the SMILES notation for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?

The canonical SMILES for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile is CC1(C)CN(c2nc(-c3cnc(N)nc3)nc3c2nc2n3CCOC2(C)C)C1.CC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4nc[nH]c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(F)c3)nc12.CCC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.Nc1ncc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCOCC4)cn1.

What is the InChIKey of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?

The InChIKey is MZHIGRDUPMGRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O2.C20H22FN7O.C20H19N9O.C19H24N8O.C18H20N8O/c1-5-13(2)34-15-10-14(11-27-17(15)26)18-29-19(31-7-6-23(24,25)12-31)16-20(30-18)32-8-9-33-22(3,4)21(32)28-16;1-20(2)19-24-14-17(27(19)3-4-29-20)25-16(11-7-13(21)15(22)23-8-11)26-18(14)28-9-10-5-12(28)6-10;1-20(2)19-25-14-17(28-8-11(6-21)9-28)26-15(27-18(14)29(19)3-4-30-20)12-5-13-16(22-7-12)24-10-23-13;1-18(2)9-26(10-18)14-12-15(27-5-6-28-19(3,4)16(27)23-12)25-13(24-14)11-7-21-17(20)22-8-11;19-18-20-7-11(8-21-18)15-23-16-14(22-13-1-3-27-4-2-25(13)16)17(24-15)26-9-10-5-12(26)6-10/h10-11,13H,5-9,12H2,1-4H3,(H2,26,27);7-8,10,12H,3-6,9H2,1-2H3,(H2,22,23);5,7,10-11H,3-4,8-9H2,1-2H3,(H,22,23,24);7-8H,5-6,9-10H2,1-4H3,(H2,20,21,22);7-8,10,12H,1-6,9H2,(H2,19,20,21).

What are the key properties of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?

5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile has a molecular weight of 2015.27 g/mol, XLogP of 11.24, 13 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl]pyrimidin-2-amine;3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 159714821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).