4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile

C112H123F4N35O7 — CID 158384552

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile

4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile (PubChem CID 158384552) has the molecular formula C112H123F4N35O7 and a molecular weight of 2147.45 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile
• PubChem CID: 158384552
• Molecular Formula: C112H123F4N35O7
• Molecular Weight: 2147.45 g/mol
• Exact Mass: 2146.03
• IUPAC Name: 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile
• SMILES: CC(C)C1=CCc2ncc(-c3nc(N4CC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc21.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(OC(F)F)c3)nc12.COC1CN(c2nc(-c3cnc4c(c3)C(C#N)=CC4)nc3c2nc2n3CCOC2(C)C)C1.C[C@@H]1COC(C)(C)c2nc3c(N4CC5CC4C5)nc(-c4cnc(N)nc4)nc3n21.Cc1c[nH]c2ncc(-c3nc(N4CC5CCC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12
• InChI: InChI=1S/C24H26F2N6O.C24H27N7O.C23H23N7O2.C21H23F2N7O2.C20H24N8O/c1-13(2)15-5-6-17-16(15)9-14(10-27-17)19-29-20(31-11-24(25,26)12-31)18-21(30-19)32-7-8-33-23(3,4)22(32)28-18;1-13-10-25-20-17(13)9-15(11-26-20)19-28-21-18(27-23-24(2,3)32-7-6-30(21)23)22(29-19)31-12-14-4-5-16(31)8-14;1-23(2)22-26-18-20(29-11-15(12-29)31-3)27-19(28-21(18)30(22)6-7-32-23)14-8-16-13(9-24)4-5-17(16)25-10-14;1-21(2)19-26-14-17(29(19)3-4-31-21)27-16(28-18(14)30-9-10-5-12(30)6-10)11-7-13(32-20(22)23)15(24)25-8-11;1-10-9-29-20(2,3)18-24-14-16(27-8-11-4-13(27)5-11)25-15(26-17(14)28(10)18)12-6-22-19(21)23-7-12/h5,9-10,13H,6-8,11-12H2,1-4H3;9-11,14,16H,4-8,12H2,1-3H3,(H,25,26);4,8,10,15H,5-7,11-12H2,1-3H3;7-8,10,12,20H,3-6,9H2,1-2H3,(H2,24,25);6-7,10-11,13H,4-5,8-9H2,1-3H3,(H2,21,22,23)/t;;;;10-,11?,13?/m....1/s1
• InChIKey: GWFCGGCXZMCYER-GKLIUQTISA-N
• XLogP: 15.81
• TPSA: 467.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 41
• Rotatable Bonds: 14
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.45
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile?

The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile (CID 158384552) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile.

What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile?

The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile is CC(C)C1=CCc2ncc(-c3nc(N4CC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc21.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(OC(F)F)c3)nc12.COC1CN(c2nc(-c3cnc4c(c3)C(C#N)=CC4)nc3c2nc2n3CCOC2(C)C)C1.C[C@@H]1COC(C)(C)c2nc3c(N4CC5CC4C5)nc(-c4cnc(N)nc4)nc3n21.Cc1c[nH]c2ncc(-c3nc(N4CC5CCC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12.

What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile?

The InChIKey is GWFCGGCXZMCYER-GKLIUQTISA-N. The full InChI is InChI=1S/C24H26F2N6O.C24H27N7O.C23H23N7O2.C21H23F2N7O2.C20H24N8O/c1-13(2)15-5-6-17-16(15)9-14(10-27-17)19-29-20(31-11-24(25,26)12-31)18-21(30-19)32-7-8-33-23(3,4)22(32)28-18;1-13-10-25-20-17(13)9-15(11-26-20)19-28-21-18(27-23-24(2,3)32-7-6-30(21)23)22(29-19)31-12-14-4-5-16(31)8-14;1-23(2)22-26-18-20(29-11-15(12-29)31-3)27-19(28-21(18)30(22)6-7-32-23)14-8-16-13(9-24)4-5-17(16)25-10-14;1-21(2)19-26-14-17(29(19)3-4-31-21)27-16(28-18(14)30-9-10-5-12(30)6-10)11-7-13(32-20(22)23)15(24)25-8-11;1-10-9-29-20(2,3)18-24-14-16(27-8-11-4-13(27)5-11)25-15(26-17(14)28(10)18)12-6-22-19(21)23-7-12/h5,9-10,13H,6-8,11-12H2,1-4H3;9-11,14,16H,4-8,12H2,1-3H3,(H,25,26);4,8,10,15H,5-7,11-12H2,1-3H3;7-8,10,12,20H,3-6,9H2,1-2H3,(H2,24,25);6-7,10-11,13H,4-5,8-9H2,1-3H3,(H2,21,22,23)/t;;;;10-,11?,13?/m....1/s1.

What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile?

4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile has a molecular weight of 2147.45 g/mol, XLogP of 15.81, 14 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;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-(difluoromethoxy)pyridin-2-amine;5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-2-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;3-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-7H-cyclopenta[b]pyridine-5-carbonitrile is sourced from PubChem (CID 158384552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).