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-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine

C127H128ClF10N39O9 — CID 157359688

IUPAC5-[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-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine
SMILESCC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4[nH]cc(Cl)c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C(F)(F)F)c3)cc12.CC1=CCc2ncc(-c3nc(C4CC4)c4nc5n(c4n3)CCOC5(C)C)cc21.COC1CN(c2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nc3c2nc2n3CCCOC2)C1.Cc1c[nH]c2ncc(-c3nc(N4CC(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C22H23F3N6O.C22H23N5O.2C21H20F3N7O2.C21H22FN7O.C20H20ClN7O2/c1-21(2)20-29-17-16(30(20)3-4-32-21)8-15(28-19(17)31-10-11-5-13(31)6-11)12-7-14(22(23,24)25)18(26)27-9-12;1-12-4-7-16-15(12)10-14(11-23-16)19-24-17(13-5-6-13)18-20(26-19)27-8-9-28-22(2,3)21(27)25-18;1-20(2)19-27-14-17(30-8-11(32)9-30)28-15(29-18(14)31(19)3-4-33-20)10-5-12-13(21(22,23)24)7-26-16(12)25-6-10;1-32-12-8-30(9-12)19-16-20(31-3-2-4-33-10-15(31)27-16)29-17(28-19)11-5-13-14(21(22,23)24)7-26-18(13)25-6-11;1-11-7-23-17-14(11)6-12(8-24-17)16-26-18(28-9-13(22)10-28)15-19(27-16)29-4-5-30-21(2,3)20(29)25-15;1-20(2)19-24-14-17(27-8-11(29)9-27)25-15(26-18(14)28(19)3-4-30-20)10-5-12-13(21)7-23-16(12)22-6-10/h7-9,11,13H,3-6,10H2,1-2H3,(H2,26,27);4,10-11,13H,5-9H2,1-3H3;5-7,11,32H,3-4,8-9H2,1-2H3,(H,25,26);5-7,12H,2-4,8-10H2,1H3,(H,25,26);6-8,13H,4-5,9-10H2,1-3H3,(H,23,24);5-7,11,29H,3-4,8-9H2,1-2H3,(H,22,23)
InChIKeyBIMKKQRAANQBGR-UHFFFAOYSA-N
MW2570.12 g/mol
LogP19.50
Rot. Bonds13

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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine

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-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine (PubChem CID 157359688) has the molecular formula C127H128ClF10N39O9 and a molecular weight of 2570.12 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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine.

Molecular Properties

Compound Name5-[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-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine
PubChem CID157359688
Molecular FormulaC127H128ClF10N39O9
Molecular Weight2570.12 g/mol
Exact Mass2568.03
IUPAC Name5-[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-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine
SMILESCC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4[nH]cc(Cl)c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C(F)(F)F)c3)cc12.CC1=CCc2ncc(-c3nc(C4CC4)c4nc5n(c4n3)CCOC5(C)C)cc21.COC1CN(c2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nc3c2nc2n3CCCOC2)C1.Cc1c[nH]c2ncc(-c3nc(N4CC(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C22H23F3N6O.C22H23N5O.2C21H20F3N7O2.C21H22FN7O.C20H20ClN7O2/c1-21(2)20-29-17-16(30(20)3-4-32-21)8-15(28-19(17)31-10-11-5-13(31)6-11)12-7-14(22(23,24)25)18(26)27-9-12;1-12-4-7-16-15(12)10-14(11-23-16)19-24-17(13-5-6-13)18-20(26-19)27-8-9-28-22(2,3)21(27)25-18;1-20(2)19-27-14-17(30-8-11(32)9-30)28-15(29-18(14)31(19)3-4-33-20)10-5-12-13(21(22,23)24)7-26-16(12)25-6-10;1-32-12-8-30(9-12)19-16-20(31-3-2-4-33-10-15(31)27-16)29-17(28-19)11-5-13-14(21(22,23)24)7-26-18(13)25-6-11;1-11-7-23-17-14(11)6-12(8-24-17)16-26-18(28-9-13(22)10-28)15-19(27-16)29-4-5-30-21(2,3)20(29)25-15;1-20(2)19-24-14-17(27-8-11(29)9-27)25-15(26-18(14)28(19)3-4-30-20)10-5-12-13(21)7-23-16(12)22-6-10/h7-9,11,13H,3-6,10H2,1-2H3,(H2,26,27);4,10-11,13H,5-9H2,1-3H3;5-7,11,32H,3-4,8-9H2,1-2H3,(H,25,26);5-7,12H,2-4,8-10H2,1H3,(H,25,26);6-8,13H,4-5,9-10H2,1-3H3,(H,23,24);5-7,11,29H,3-4,8-9H2,1-2H3,(H,22,23)
InChIKeyBIMKKQRAANQBGR-UHFFFAOYSA-N
XLogP19.50
TPSA536.50 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds13
Heavy Atoms186
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002570.12
LogP ≤ 519.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

Analyze 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-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine with MolForge

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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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine?
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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine (CID 157359688) 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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine.
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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine?
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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine is CC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4[nH]cc(Cl)c4c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C(F)(F)F)c3)cc12.CC1=CCc2ncc(-c3nc(C4CC4)c4nc5n(c4n3)CCOC5(C)C)cc21.COC1CN(c2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nc3c2nc2n3CCCOC2)C1.Cc1c[nH]c2ncc(-c3nc(N4CC(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12.
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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine?
The InChIKey is BIMKKQRAANQBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O.C22H23N5O.2C21H20F3N7O2.C21H22FN7O.C20H20ClN7O2/c1-21(2)20-29-17-16(30(20)3-4-32-21)8-15(28-19(17)31-10-11-5-13(31)6-11)12-7-14(22(23,24)25)18(26)27-9-12;1-12-4-7-16-15(12)10-14(11-23-16)19-24-17(13-5-6-13)18-20(26-19)27-8-9-28-22(2,3)21(27)25-18;1-20(2)19-27-14-17(30-8-11(32)9-30)28-15(29-18(14)31(19)3-4-33-20)10-5-12-13(21(22,23)24)7-26-16(12)25-6-10;1-32-12-8-30(9-12)19-16-20(31-3-2-4-33-10-15(31)27-16)29-17(28-19)11-5-13-14(21(22,23)24)7-26-18(13)25-6-11;1-11-7-23-17-14(11)6-12(8-24-17)16-26-18(28-9-13(22)10-28)15-19(27-16)29-4-5-30-21(2,3)20(29)25-15;1-20(2)19-24-14-17(27-8-11(29)9-27)25-15(26-18(14)28(19)3-4-30-20)10-5-12-13(21)7-23-16(12)22-6-10/h7-9,11,13H,3-6,10H2,1-2H3,(H2,26,27);4,10-11,13H,5-9H2,1-3H3;5-7,11,32H,3-4,8-9H2,1-2H3,(H,25,26);5-7,12H,2-4,8-10H2,1H3,(H,25,26);6-8,13H,4-5,9-10H2,1-3H3,(H,23,24);5-7,11,29H,3-4,8-9H2,1-2H3,(H,22,23).
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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine?
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-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine has a molecular weight of 2570.12 g/mol, XLogP of 19.50, 13 rotatable bonds, 7 hydrogen bond donors, and 44 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]-3-(trifluoromethyl)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]azetidin-3-ol;4-cyclopropyl-6,6-dimethyl-2-(5-methyl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;1-[6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepine is sourced from PubChem (CID 157359688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).