2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine

C107H109ClF5N35O6 — CID 158969274

About 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine

2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine (PubChem CID 158969274) has the molecular formula C107H109ClF5N35O6 and a molecular weight of 2111.73 g/mol. Its IUPAC name is 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine.

Molecular Properties

• Compound Name: 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine
• PubChem CID: 158969274
• Molecular Formula: C107H109ClF5N35O6
• Molecular Weight: 2111.73 g/mol
• Exact Mass: 2109.89
• IUPAC Name: 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine
• SMILES: CC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4[nH]cc(Cl)c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C#N)c3)cc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(OC(F)F)c3)cc12.CN(C)c1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)nc2c1nc1n2CCCOC1.Cc1c[nH]c2ncc(-c3nc(N4CC5CC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12
• InChI: InChI=1S/C23H25N7O.C22H24F2N6O2.C22H23N7O.C21H19ClN8O.C19H18F3N7O/c1-12-9-24-19-16(12)8-14(10-25-19)18-27-20-17(21(28-18)30-11-13-6-15(30)7-13)26-22-23(2,3)31-5-4-29(20)22;1-22(2)20-28-17-15(29(20)3-4-31-22)8-14(27-19(17)30-10-11-5-13(30)6-11)12-7-16(32-21(23)24)18(25)26-9-12;1-22(2)21-27-18-17(28(21)3-4-30-22)8-16(14-7-13(9-23)19(24)25-10-14)26-20(18)29-11-12-5-15(29)6-12;1-21(2)20-26-15-18(29-9-11(6-23)10-29)27-16(28-19(15)30(20)3-4-31-21)12-5-13-14(22)8-25-17(13)24-7-12;1-28(2)17-14-18(29-4-3-5-30-9-13(29)25-14)27-15(26-17)10-6-11-12(19(20,21)22)8-24-16(11)23-7-10/h8-10,13,15H,4-7,11H2,1-3H3,(H,24,25);7-9,11,13,21H,3-6,10H2,1-2H3,(H2,25,26);7-8,10,12,15H,3-6,11H2,1-2H3,(H2,24,25);5,7-8,11H,3-4,9-10H2,1-2H3,(H,24,25);6-8H,3-5,9H2,1-2H3,(H,23,24)
• InChIKey: JNPCILNGBGRBDM-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 475.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 12
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.73
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine?

The IUPAC name of 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine (CID 158969274) is 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine.

What is the SMILES notation for 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine?

The canonical SMILES for 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine is CC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4[nH]cc(Cl)c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C#N)c3)cc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(OC(F)F)c3)cc12.CN(C)c1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)nc2c1nc1n2CCCOC1.Cc1c[nH]c2ncc(-c3nc(N4CC5CC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12.

What is the InChIKey of 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine?

The InChIKey is JNPCILNGBGRBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O.C22H24F2N6O2.C22H23N7O.C21H19ClN8O.C19H18F3N7O/c1-12-9-24-19-16(12)8-14(10-25-19)18-27-20-17(21(28-18)30-11-13-6-15(30)7-13)26-22-23(2,3)31-5-4-29(20)22;1-22(2)20-28-17-15(29(20)3-4-31-22)8-14(27-19(17)30-10-11-5-13(30)6-11)12-7-16(32-21(23)24)18(25)26-9-12;1-22(2)21-27-18-17(28(21)3-4-30-22)8-16(14-7-13(9-23)19(24)25-10-14)26-20(18)29-11-12-5-15(29)6-12;1-21(2)20-26-15-18(29-9-11(6-23)10-29)27-16(28-19(15)30(20)3-4-31-21)12-5-13-14(22)8-25-17(13)24-7-12;1-28(2)17-14-18(29-4-3-5-30-9-13(29)25-14)27-15(26-17)10-6-11-12(19(20,21)22)8-24-16(11)23-7-10/h8-10,13,15H,4-7,11H2,1-3H3,(H,24,25);7-9,11,13,21H,3-6,10H2,1-2H3,(H2,25,26);7-8,10,12,15H,3-6,11H2,1-2H3,(H2,24,25);5,7-8,11H,3-4,9-10H2,1-2H3,(H,24,25);6-8H,3-5,9H2,1-2H3,(H,23,24).

What are the key properties of 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine?

2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine has a molecular weight of 2111.73 g/mol, XLogP of 16.52, 12 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-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]pyridine-3-carbonitrile;4-(2-azabicyclo[2.1.1]hexan-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-[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]-3-(difluoromethoxy)pyridin-2-amine;1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile;N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-4-amine is sourced from PubChem (CID 158969274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).